2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid

C42H43N3O11S2 — CID 67211884

IUPAC2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)c2c(NC(C(=O)O)c3cc(OC)ccc3S(=O)(=O)N(CC(=O)N3CCCC3c3ccccc3)c3cccc(OC)c3)cccc2OC)cc1
InChIInChI=1S/C42H43N3O11S2/c1-53-30-18-21-33(22-19-30)57(49,50)41-35(15-9-17-37(41)56-4)43-40(42(47)48)34-26-32(55-3)20-23-38(34)58(51,52)45(29-13-8-14-31(25-29)54-2)27-39(46)44-24-10-16-36(44)28-11-6-5-7-12-28/h5-9,11-15,17-23,25-26,36,40,43H,10,16,24,27H2,1-4H3,(H,47,48)
InChIKeyNZKALTCWTRILOY-UHFFFAOYSA-N
MW829.95 g/mol
LogP6.35
Rot. Bonds16

About 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid

2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid (PubChem CID 67211884) has the molecular formula C42H43N3O11S2 and a molecular weight of 829.95 g/mol. Its IUPAC name is 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid
PubChem CID67211884
Molecular FormulaC42H43N3O11S2
Molecular Weight829.95 g/mol
Exact Mass829.23
IUPAC Name2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)c2c(NC(C(=O)O)c3cc(OC)ccc3S(=O)(=O)N(CC(=O)N3CCCC3c3ccccc3)c3cccc(OC)c3)cccc2OC)cc1
InChIInChI=1S/C42H43N3O11S2/c1-53-30-18-21-33(22-19-30)57(49,50)41-35(15-9-17-37(41)56-4)43-40(42(47)48)34-26-32(55-3)20-23-38(34)58(51,52)45(29-13-8-14-31(25-29)54-2)27-39(46)44-24-10-16-36(44)28-11-6-5-7-12-28/h5-9,11-15,17-23,25-26,36,40,43H,10,16,24,27H2,1-4H3,(H,47,48)
InChIKeyNZKALTCWTRILOY-UHFFFAOYSA-N
XLogP6.35
TPSA178.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.95
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid with MolForge

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Related Compounds

2-(4-chloro-N-(2-methoxyphenyl)sulfonylanilino)-2-[3-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-2-methoxyphenyl]acetic acid
CID 67212020
2-[2-[(4-chlorophenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-5-(trifluoromethoxy)phenyl]-2-(4-chloro-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetic acid
CID 87311415
2-(4-chloro-N-[4-(difluoromethoxy)phenyl]sulfonylanilino)-2-[2-[(4-chlorophenyl)-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfamoyl]-5-(difluoromethoxy)phenyl]acetic acid
CID 87311673
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 95042438
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-phenylpyrrolidine-1-carboxamide
CID 55799582
2-(2-methoxyphenoxy)-1-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 124843390
2-cyano-N-[2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 51932935
2-anilino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119687297
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674
1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 51688220
[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 41293701
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid?
The IUPAC name of 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid (CID 67211884) is 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid is COc1ccc(S(=O)(=O)c2c(NC(C(=O)O)c3cc(OC)ccc3S(=O)(=O)N(CC(=O)N3CCCC3c3ccccc3)c3cccc(OC)c3)cccc2OC)cc1.
What is the InChIKey of 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid?
The InChIKey is NZKALTCWTRILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N3O11S2/c1-53-30-18-21-33(22-19-30)57(49,50)41-35(15-9-17-37(41)56-4)43-40(42(47)48)34-26-32(55-3)20-23-38(34)58(51,52)45(29-13-8-14-31(25-29)54-2)27-39(46)44-24-10-16-36(44)28-11-6-5-7-12-28/h5-9,11-15,17-23,25-26,36,40,43H,10,16,24,27H2,1-4H3,(H,47,48).
What are the key properties of 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid?
2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid has a molecular weight of 829.95 g/mol, XLogP of 6.35, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-[(3-methoxyphenyl)-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]phenyl]-2-[3-methoxy-2-(4-methoxyphenyl)sulfonylanilino]acetic acid is sourced from PubChem (CID 67211884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).