4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C42H46ClN7O8S2 — CID 170690981

IUPAC4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(CC3CCCCN3c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C42H46ClN7O8S2/c43-30-4-6-32(7-5-30)49-18-2-1-3-34(49)23-28-13-19-48(20-14-28)33-8-10-37(40(25-33)58-35-24-29-12-17-44-41(29)45-27-35)42(51)47-60(56,57)36-9-11-38(39(26-36)50(52)53)46-31-15-21-59(54,55)22-16-31/h4-12,17,24-28,31,34,46H,1-3,13-16,18-23H2,(H,44,45)(H,47,51)
InChIKeyHFYVPDMIICMOJF-UHFFFAOYSA-N
MW876.46 g/mol
LogP7.69
Rot. Bonds12

About 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170690981) has the molecular formula C42H46ClN7O8S2 and a molecular weight of 876.46 g/mol. Its IUPAC name is 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

Compound Name4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
PubChem CID170690981
Molecular FormulaC42H46ClN7O8S2
Molecular Weight876.46 g/mol
Exact Mass875.25
IUPAC Name4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESO=C(NS(=O)(=O)c1ccc(NC2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(CC3CCCCN3c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C42H46ClN7O8S2/c43-30-4-6-32(7-5-30)49-18-2-1-3-34(49)23-28-13-19-48(20-14-28)33-8-10-37(40(25-33)58-35-24-29-12-17-44-41(29)45-27-35)42(51)47-60(56,57)36-9-11-38(39(26-36)50(52)53)46-31-15-21-59(54,55)22-16-31/h4-12,17,24-28,31,34,46H,1-3,13-16,18-23H2,(H,44,45)(H,47,51)
InChIKeyHFYVPDMIICMOJF-UHFFFAOYSA-N
XLogP7.69
TPSA196.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.46
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]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-[[8-(4-chlorophenyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 137356377
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 87279952
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 56591166
N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 163261545
4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175628858
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 67227043
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
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165136286
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-(1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]-N-[3-nitro-4-(2-oxaspiro[3.3]heptan-6-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175628571
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
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-imino-1-oxothian-4-yl)ethyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 161379009

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The IUPAC name of 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170690981) is 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.
What is the SMILES notation for 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The canonical SMILES for 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NC2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(CC3CCCCN3c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The InChIKey is HFYVPDMIICMOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN7O8S2/c43-30-4-6-32(7-5-30)49-18-2-1-3-34(49)23-28-13-19-48(20-14-28)33-8-10-37(40(25-33)58-35-24-29-12-17-44-41(29)45-27-35)42(51)47-60(56,57)36-9-11-38(39(26-36)50(52)53)46-31-15-21-59(54,55)22-16-31/h4-12,17,24-28,31,34,46H,1-3,13-16,18-23H2,(H,44,45)(H,47,51).
What are the key properties of 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 876.46 g/mol, XLogP of 7.69, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(4-chlorophenyl)piperidin-2-yl]methyl]piperidin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170690981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).