4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide

C72H73Cl4F4N9O21S2 — CID 158405421

IUPAC4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide
SMILESCn1cc(NS(=O)(=O)c2ccccc2)cc1C(=O)O.Cn1cc(NS(=O)(=O)c2ccccc2)cc1C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.Cn1cc([N+](=O)[O-])cc1C(=O)O.Cn1cccc1C(=O)O.O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-].[OH-]
InChIInChI=1S/C30H27Cl2F2N3O6S.C18H17Cl2F2NO3.C12H12N2O4S.C6H6N2O4.C6H7NO2.2H2O/c1-37-16-20(36-44(39,40)21-5-3-2-4-6-21)12-25(37)29(38)42-27(13-22-23(31)14-35-15-24(22)32)19-9-10-26(43-30(33)34)28(11-19)41-17-18-7-8-18;19-13-7-23-8-14(20)12(13)6-15(24)11-3-4-16(26-18(21)22)17(5-11)25-9-10-1-2-10;1-14-8-9(7-11(14)12(15)16)13-19(17,18)10-5-3-2-4-6-10;1-7-3-4(8(11)12)2-5(7)6(9)10;1-7-4-2-3-5(7)6(8)9;;/h2-6,9-12,14-16,18,27,30,36H,7-8,13,17H2,1H3;3-5,7-8,10,15,18,24H,1-2,6,9H2;2-8,13H,1H3,(H,15,16);2-3H,1H3,(H,9,10);2-4H,1H3,(H,8,9);2*1H2/t27-;15-;;;;;/m00...../s1
InChIKeyPHUXEPCEKUQCFH-HHUDCYCLSA-N
MW1682.36 g/mol
LogP13.48
Rot. Bonds28

About 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide

4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide (PubChem CID 158405421) has the molecular formula C72H73Cl4F4N9O21S2 and a molecular weight of 1682.36 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide.

Molecular Properties

Compound Name4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide
PubChem CID158405421
Molecular FormulaC72H73Cl4F4N9O21S2
Molecular Weight1682.36 g/mol
Exact Mass1679.31
IUPAC Name4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide
SMILESCn1cc(NS(=O)(=O)c2ccccc2)cc1C(=O)O.Cn1cc(NS(=O)(=O)c2ccccc2)cc1C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.Cn1cc([N+](=O)[O-])cc1C(=O)O.Cn1cccc1C(=O)O.O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-].[OH-]
InChIInChI=1S/C30H27Cl2F2N3O6S.C18H17Cl2F2NO3.C12H12N2O4S.C6H6N2O4.C6H7NO2.2H2O/c1-37-16-20(36-44(39,40)21-5-3-2-4-6-21)12-25(37)29(38)42-27(13-22-23(31)14-35-15-24(22)32)19-9-10-26(43-30(33)34)28(11-19)41-17-18-7-8-18;19-13-7-23-8-14(20)12(13)6-15(24)11-3-4-16(26-18(21)22)17(5-11)25-9-10-1-2-10;1-14-8-9(7-11(14)12(15)16)13-19(17,18)10-5-3-2-4-6-10;1-7-3-4(8(11)12)2-5(7)6(9)10;1-7-4-2-3-5(7)6(8)9;;/h2-6,9-12,14-16,18,27,30,36H,7-8,13,17H2,1H3;3-5,7-8,10,15,18,24H,1-2,6,9H2;2-8,13H,1H3,(H,15,16);2-3H,1H3,(H,9,10);2-4H,1H3,(H,8,9);2*1H2/t27-;15-;;;;;/m00...../s1
InChIKeyPHUXEPCEKUQCFH-HHUDCYCLSA-N
XLogP13.48
TPSA438.83 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.36
LogP ≤ 513.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-(benzenesulfonyl)azetidine-3-carboxylate hydroxide
CID 162310793
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate
CID 140642645
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate
CID 140622573
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-benzyl-1,3-thiazolidine-2-carboxylate hydroxide
CID 161341139
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2R)-2-[benzenesulfonyl(methyl)amino]propanoate
CID 140642069
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonyl)morpholine-2-carboxylate
CID 140603733
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide
CID 159312390
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate hydroxide
CID 159967872
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate hydroxide
CID 160902286
chloroform;cyclopenta-1,3-diene-1-carbonyl chloride;cyclopenta-1,3-diene-1-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1H-pyrrole-2-carboxylate;dichloro(methoxy)methane;dihydroxide
CID 158036269
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide
CID 161331756
1-O-tert-butyl 2-O-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-piperidine-1,2-dicarboxylate hydroxide
CID 162312153

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide?
The IUPAC name of 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide (CID 158405421) is 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide.
What is the SMILES notation for 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide?
The canonical SMILES for 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide is Cn1cc(NS(=O)(=O)c2ccccc2)cc1C(=O)O.Cn1cc(NS(=O)(=O)c2ccccc2)cc1C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.Cn1cc([N+](=O)[O-])cc1C(=O)O.Cn1cccc1C(=O)O.O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-].[OH-].
What is the InChIKey of 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide?
The InChIKey is PHUXEPCEKUQCFH-HHUDCYCLSA-N. The full InChI is InChI=1S/C30H27Cl2F2N3O6S.C18H17Cl2F2NO3.C12H12N2O4S.C6H6N2O4.C6H7NO2.2H2O/c1-37-16-20(36-44(39,40)21-5-3-2-4-6-21)12-25(37)29(38)42-27(13-22-23(31)14-35-15-24(22)32)19-9-10-26(43-30(33)34)28(11-19)41-17-18-7-8-18;19-13-7-23-8-14(20)12(13)6-15(24)11-3-4-16(26-18(21)22)17(5-11)25-9-10-1-2-10;1-14-8-9(7-11(14)12(15)16)13-19(17,18)10-5-3-2-4-6-10;1-7-3-4(8(11)12)2-5(7)6(9)10;1-7-4-2-3-5(7)6(8)9;;/h2-6,9-12,14-16,18,27,30,36H,7-8,13,17H2,1H3;3-5,7-8,10,15,18,24H,1-2,6,9H2;2-8,13H,1H3,(H,15,16);2-3H,1H3,(H,9,10);2-4H,1H3,(H,8,9);2*1H2/t27-;15-;;;;;/m00...../s1.
What are the key properties of 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide?
4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide has a molecular weight of 1682.36 g/mol, XLogP of 13.48, 28 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylic acid;(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethanol;[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-(benzenesulfonamido)-1-methylpyrrole-2-carboxylate;1-methyl-4-nitropyrrole-2-carboxylic acid;1-methylpyrrole-2-carboxylic acid;dihydroxide is sourced from PubChem (CID 158405421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).