3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride

C92H112Cl4N8O16S2 — CID 157386324

IUPAC3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride
SMILESCCNC1CCC(C(=O)OCC)CC1.CCOC(=O)C1CCC(N(CC)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)Nc3ccc(CCc4ccc(C(=O)OC)cc4)cc3)c2)CC1.COC(=O)c1ccc(CCc2ccc(NC(=O)c3cc(N4CCCCC4)ccc3N)cc2)cc1.Cl.Cl.O=C(Cl)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C46H54N4O8S.C28H31N3O3.C11H21NO2.C7H4Cl2O3S.2ClH/c1-4-50(38-24-20-35(21-25-38)46(54)58-5-2)59(55,56)40-11-9-10-36(30-40)43(51)48-42-27-26-39(49-28-7-6-8-29-49)31-41(42)44(52)47-37-22-16-33(17-23-37)13-12-32-14-18-34(19-15-32)45(53)57-3;1-34-28(33)22-11-7-20(8-12-22)5-6-21-9-13-23(14-10-21)30-27(32)25-19-24(15-16-26(25)29)31-17-3-2-4-18-31;1-3-12-10-7-5-9(6-8-10)11(13)14-4-2;8-7(10)5-2-1-3-6(4-5)13(9,11)12;;/h9-11,14-19,22-23,26-27,30-31,35,38H,4-8,12-13,20-21,24-25,28-29H2,1-3H3,(H,47,52)(H,48,51);7-16,19H,2-6,17-18,29H2,1H3,(H,30,32);9-10,12H,3-8H2,1-2H3;1-4H;2*1H
InChIKeyIXXZAYIKZKGYKA-UHFFFAOYSA-N
MW1791.89 g/mol
LogP17.52
Rot. Bonds28

About 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride

3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride (PubChem CID 157386324) has the molecular formula C92H112Cl4N8O16S2 and a molecular weight of 1791.89 g/mol. Its IUPAC name is 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride.

Molecular Properties

Compound Name3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride
PubChem CID157386324
Molecular FormulaC92H112Cl4N8O16S2
Molecular Weight1791.89 g/mol
Exact Mass1788.64
IUPAC Name3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride
SMILESCCNC1CCC(C(=O)OCC)CC1.CCOC(=O)C1CCC(N(CC)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)Nc3ccc(CCc4ccc(C(=O)OC)cc4)cc3)c2)CC1.COC(=O)c1ccc(CCc2ccc(NC(=O)c3cc(N4CCCCC4)ccc3N)cc2)cc1.Cl.Cl.O=C(Cl)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C46H54N4O8S.C28H31N3O3.C11H21NO2.C7H4Cl2O3S.2ClH/c1-4-50(38-24-20-35(21-25-38)46(54)58-5-2)59(55,56)40-11-9-10-36(30-40)43(51)48-42-27-26-39(49-28-7-6-8-29-49)31-41(42)44(52)47-37-22-16-33(17-23-37)13-12-32-14-18-34(19-15-32)45(53)57-3;1-34-28(33)22-11-7-20(8-12-22)5-6-21-9-13-23(14-10-21)30-27(32)25-19-24(15-16-26(25)29)31-17-3-2-4-18-31;1-3-12-10-7-5-9(6-8-10)11(13)14-4-2;8-7(10)5-2-1-3-6(4-5)13(9,11)12;;/h9-11,14-19,22-23,26-27,30-31,35,38H,4-8,12-13,20-21,24-25,28-29H2,1-3H3,(H,47,52)(H,48,51);7-16,19H,2-6,17-18,29H2,1H3,(H,30,32);9-10,12H,3-8H2,1-2H3;1-4H;2*1H
InChIKeyIXXZAYIKZKGYKA-UHFFFAOYSA-N
XLogP17.52
TPSA325.62 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.89
LogP ≤ 517.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride with MolForge

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Related Compounds

methyl 4-[2-[6-[[2-[[3-[ethyl-(4-methoxycarbonylcyclohexyl)sulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]-3-pyridinyl]ethyl]benzoate
CID 118863650
dipotassium;4-[2-[4-[[2-[[3-[(4-carboxylatocyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
CID 140701779
dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)
CID 141415116
iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
CID 129269022
4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid
CID 129269136
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid
CID 145051531
[4-[2-[4-[[2-[[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoyl]oxidanium
CID 144887905
methyl 3-[cyclopropyl-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 35403081
ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
CID 119797292
methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate
CID 118863680
methyl 4-[2-[4-[[2-[[3-[[(4-phenylmethoxycarbonylcyclohexyl)-propan-2-ylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90370201

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride?
The IUPAC name of 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride (CID 157386324) is 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride.
What is the SMILES notation for 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride?
The canonical SMILES for 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride is CCNC1CCC(C(=O)OCC)CC1.CCOC(=O)C1CCC(N(CC)S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)Nc3ccc(CCc4ccc(C(=O)OC)cc4)cc3)c2)CC1.COC(=O)c1ccc(CCc2ccc(NC(=O)c3cc(N4CCCCC4)ccc3N)cc2)cc1.Cl.Cl.O=C(Cl)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride?
The InChIKey is IXXZAYIKZKGYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O8S.C28H31N3O3.C11H21NO2.C7H4Cl2O3S.2ClH/c1-4-50(38-24-20-35(21-25-38)46(54)58-5-2)59(55,56)40-11-9-10-36(30-40)43(51)48-42-27-26-39(49-28-7-6-8-29-49)31-41(42)44(52)47-37-22-16-33(17-23-37)13-12-32-14-18-34(19-15-32)45(53)57-3;1-34-28(33)22-11-7-20(8-12-22)5-6-21-9-13-23(14-10-21)30-27(32)25-19-24(15-16-26(25)29)31-17-3-2-4-18-31;1-3-12-10-7-5-9(6-8-10)11(13)14-4-2;8-7(10)5-2-1-3-6(4-5)13(9,11)12;;/h9-11,14-19,22-23,26-27,30-31,35,38H,4-8,12-13,20-21,24-25,28-29H2,1-3H3,(H,47,52)(H,48,51);7-16,19H,2-6,17-18,29H2,1H3,(H,30,32);9-10,12H,3-8H2,1-2H3;1-4H;2*1H.
What are the key properties of 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride?
3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride has a molecular weight of 1791.89 g/mol, XLogP of 17.52, 28 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonylbenzoyl chloride;ethyl 4-(ethylamino)cyclohexane-1-carboxylate;methyl 4-[2-[4-[(2-amino-5-piperidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoate;methyl 4-[2-[4-[[2-[[3-[(4-ethoxycarbonylcyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate;dihydrochloride is sourced from PubChem (CID 157386324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).