4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C42H39ClN6O7S — CID 155600909

IUPAC4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@H]3c3ccccc3Cl)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C42H39ClN6O7S/c43-36-5-2-1-4-34(36)38-6-3-19-48(38)31-10-7-28(8-11-31)29-9-13-35(40(23-29)56-32-22-30-15-18-44-41(30)46-26-32)42(50)47-57(53,54)33-12-14-37(39(24-33)49(51)52)45-25-27-16-20-55-21-17-27/h1-2,4-5,7-15,18,22-24,26-27,38,45H,3,6,16-17,19-21,25H2,(H,44,46)(H,47,50)/t38-/m0/s1
InChIKeySMXXGDKPPGHBSW-LHEWISCISA-N
MW807.33 g/mol
LogP8.88
Rot. Bonds12

About 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 155600909) has the molecular formula C42H39ClN6O7S and a molecular weight of 807.33 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
PubChem CID155600909
Molecular FormulaC42H39ClN6O7S
Molecular Weight807.33 g/mol
Exact Mass806.23
IUPAC Name4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@H]3c3ccccc3Cl)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C42H39ClN6O7S/c43-36-5-2-1-4-34(36)38-6-3-19-48(38)31-10-7-28(8-11-31)29-9-13-35(40(23-29)56-32-22-30-15-18-44-41(30)46-26-32)42(50)47-57(53,54)33-12-14-37(39(24-33)49(51)52)45-25-27-16-20-55-21-17-27/h1-2,4-5,7-15,18,22-24,26-27,38,45H,3,6,16-17,19-21,25H2,(H,44,46)(H,47,50)/t38-/m0/s1
InChIKeySMXXGDKPPGHBSW-LHEWISCISA-N
XLogP8.88
TPSA168.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.33
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide 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

4-[4-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 164850482
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[2-(2-piperidin-4-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600518
4-[4-[2-[2-[2-(dimethylamino)ethoxy]phenyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600831
4-[4-[[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]methyl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600888
4-[4-[4-chloro-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600935
4-[4-[2-(2-cyclopropylphenyl)-2-methylpyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 159839241
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(2-phenylpyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600378
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155600394
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]benzamide
CID 171769012
4-[4-[2-[(3-cyclopentylphenyl)methyl]pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 160854596
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-(1-phenylpyrrolidine-2-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 161396497
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 149127499

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The IUPAC name of 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 155600909) is 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.
What is the SMILES notation for 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The canonical SMILES for 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@H]3c3ccccc3Cl)cc2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The InChIKey is SMXXGDKPPGHBSW-LHEWISCISA-N. The full InChI is InChI=1S/C42H39ClN6O7S/c43-36-5-2-1-4-34(36)38-6-3-19-48(38)31-10-7-28(8-11-31)29-9-13-35(40(23-29)56-32-22-30-15-18-44-41(30)46-26-32)42(50)47-57(53,54)33-12-14-37(39(24-33)49(51)52)45-25-27-16-20-55-21-17-27/h1-2,4-5,7-15,18,22-24,26-27,38,45H,3,6,16-17,19-21,25H2,(H,44,46)(H,47,50)/t38-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 807.33 g/mol, XLogP of 8.88, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 155600909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).