4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C43H46ClN5O6S2 — CID 66728189

About 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 66728189) has the molecular formula C43H46ClN5O6S2 and a molecular weight of 828.46 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 66728189
• Molecular Formula: C43H46ClN5O6S2
• Molecular Weight: 828.46 g/mol
• Exact Mass: 827.26
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: C[C@H](CCSc1ccc(N(C)C)cc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C43H46ClN5O6S2/c1-29(24-27-56-36-18-16-34(17-19-36)47(2)3)45-40-21-20-37(28-41(40)49(52)53)57(54,55)46-43(51)32-10-14-35(15-11-32)48-25-22-31(23-26-48)42(50)39-7-5-4-6-38(39)30-8-12-33(44)13-9-30/h4-21,28-29,31,42,45,50H,22-27H2,1-3H3,(H,46,51)/t29-,42?/m1/s1
• InChIKey: ZMIIOEYMTNAQJG-MRQBGNCASA-N
• XLogP: 9.03
• TPSA: 145.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.46
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 66728189) is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is C[C@H](CCSc1ccc(N(C)C)cc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is ZMIIOEYMTNAQJG-MRQBGNCASA-N. The full InChI is InChI=1S/C43H46ClN5O6S2/c1-29(24-27-56-36-18-16-34(17-19-36)47(2)3)45-40-21-20-37(28-41(40)49(52)53)57(54,55)46-43(51)32-10-14-35(15-11-32)48-25-22-31(23-26-48)42(50)39-7-5-4-6-38(39)30-8-12-33(44)13-9-30/h4-21,28-29,31,42,45,50H,22-27H2,1-3H3,(H,46,51)/t29-,42?/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 828.46 g/mol, XLogP of 9.03, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[(2R)-4-[4-(dimethylamino)phenyl]sulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 66728189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).