N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C43H32Cl2N4O7S — CID 175521232

IUPACN-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ncccc12
InChIInChI=1S/C43H32Cl2N4O7S/c44-33-16-14-32(15-17-33)31-12-8-29(9-13-31)25-48-26-37(36-7-4-22-46-41(36)48)42(50)47-39(43(51)57(54,55)35-20-21-38(45)40(24-35)49(52)53)23-28-10-18-34(19-11-28)56-27-30-5-2-1-3-6-30/h1-22,24,26,39H,23,25,27H2,(H,47,50)/t39-/m0/s1
InChIKeyTUWDMVICKSHPLD-KDXMTYKHSA-N
MW819.72 g/mol
LogP8.89
Rot. Bonds13

About N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 175521232) has the molecular formula C43H32Cl2N4O7S and a molecular weight of 819.72 g/mol. Its IUPAC name is N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID175521232
Molecular FormulaC43H32Cl2N4O7S
Molecular Weight819.72 g/mol
Exact Mass818.14
IUPAC NameN-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ncccc12
InChIInChI=1S/C43H32Cl2N4O7S/c44-33-16-14-32(15-17-33)31-12-8-29(9-13-31)25-48-26-37(36-7-4-22-46-41(36)48)42(50)47-39(43(51)57(54,55)35-20-21-38(45)40(24-35)49(52)53)23-28-10-18-34(19-11-28)56-27-30-5-2-1-3-6-30/h1-22,24,26,39H,23,25,27H2,(H,47,50)/t39-/m0/s1
InChIKeyTUWDMVICKSHPLD-KDXMTYKHSA-N
XLogP8.89
TPSA150.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.72
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-phenylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 175521213
N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 175521225
N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide
CID 175075909
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 56726550
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 134142985
1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030432
2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335640
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
methyl 2-[[6-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666283
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 134136602
4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
(2S)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 57128445

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 175521232) is N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ncccc12.
What is the InChIKey of N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is TUWDMVICKSHPLD-KDXMTYKHSA-N. The full InChI is InChI=1S/C43H32Cl2N4O7S/c44-33-16-14-32(15-17-33)31-12-8-29(9-13-31)25-48-26-37(36-7-4-22-46-41(36)48)42(50)47-39(43(51)57(54,55)35-20-21-38(45)40(24-35)49(52)53)23-28-10-18-34(19-11-28)56-27-30-5-2-1-3-6-30/h1-22,24,26,39H,23,25,27H2,(H,47,50)/t39-/m0/s1.
What are the key properties of N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 819.72 g/mol, XLogP of 8.89, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 175521232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).