4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C42H49ClN6O9S2 — CID 170690991

IUPAC4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
SMILESCS(=O)(=O)c1cncc(Oc2cc(N3CCC(CN4CCCC[C@H]4c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C42H49ClN6O9S2/c1-59(53,54)36-23-34(26-44-27-36)58-41-22-33(47-18-13-30(14-19-47)28-48-17-3-2-4-39(48)31-5-7-32(43)8-6-31)9-11-37(41)42(50)46-60(55,56)35-10-12-38(40(24-35)49(51)52)45-25-29-15-20-57-21-16-29/h5-12,22-24,26-27,29-30,39,45H,2-4,13-21,25,28H2,1H3,(H,46,50)/t39-/m0/s1
InChIKeyAWNGELLMGZWELT-KDXMTYKHSA-N
MW881.47 g/mol
LogP7.24
Rot. Bonds14

About 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 170690991) has the molecular formula C42H49ClN6O9S2 and a molecular weight of 881.47 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
PubChem CID170690991
Molecular FormulaC42H49ClN6O9S2
Molecular Weight881.47 g/mol
Exact Mass880.27
IUPAC Name4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
SMILESCS(=O)(=O)c1cncc(Oc2cc(N3CCC(CN4CCCC[C@H]4c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C42H49ClN6O9S2/c1-59(53,54)36-23-34(26-44-27-36)58-41-22-33(47-18-13-30(14-19-47)28-48-17-3-2-4-39(48)31-5-7-32(43)8-6-31)9-11-37(41)42(50)46-60(55,56)35-10-12-38(40(24-35)49(51)52)45-25-29-15-20-57-21-16-29/h5-12,22-24,26-27,29-30,39,45H,2-4,13-21,25,28H2,1H3,(H,46,50)/t39-/m0/s1
InChIKeyAWNGELLMGZWELT-KDXMTYKHSA-N
XLogP7.24
TPSA190.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.47
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide 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-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(3-fluorophenoxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 165172220
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-2-[(5-propan-2-ylsulfonyl-3-pyridinyl)oxy]benzamide
CID 178112821
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
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
CID 46831857
4-[4-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]cyclohexyl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165436645
2-[(6-acetamido-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 67226576
2-(2-chlorophenoxy)-4-[4-[1-[2-(4-chlorophenyl)phenyl]ethyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 67424792
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
4-[4-[1-(methanesulfonamido)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 171768940
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-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[2-(dimethylamino)-2-oxoethoxy]phenoxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 46235544
4-[4-[[2-(4-chlorophenyl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
CID 46830681

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 170690991) is 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is CS(=O)(=O)c1cncc(Oc2cc(N3CCC(CN4CCCC[C@H]4c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?
The InChIKey is AWNGELLMGZWELT-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H49ClN6O9S2/c1-59(53,54)36-23-34(26-44-27-36)58-41-22-33(47-18-13-30(14-19-47)28-48-17-3-2-4-39(48)31-5-7-32(43)8-6-31)9-11-37(41)42(50)46-60(55,56)35-10-12-38(40(24-35)49(51)52)45-25-29-15-20-57-21-16-29/h5-12,22-24,26-27,29-30,39,45H,2-4,13-21,25,28H2,1H3,(H,46,50)/t39-/m0/s1.
What are the key properties of 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?
4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 881.47 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-2-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-[(5-methylsulfonyl-3-pyridinyl)oxy]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 170690991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).