N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

C48H48ClN5O5S2 — CID 131975512

About N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 131975512) has the molecular formula C48H48ClN5O5S2 and a molecular weight of 874.53 g/mol. Its IUPAC name is N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 131975512
• Molecular Formula: C48H48ClN5O5S2
• Molecular Weight: 874.53 g/mol
• Exact Mass: 873.28
• IUPAC Name: N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCNc1ccc2c(c1)OCO2)CSc1ccccc1
• InChI: InChI=1S/C48H48ClN5O5S2/c1-34-29-43(20-21-45(34)51-40(32-60-42-8-3-2-4-9-42)23-24-50-39-17-22-46-47(30-39)59-33-58-46)61(56,57)52-48(55)36-13-18-41(19-14-36)54-27-25-53(26-28-54)31-37-7-5-6-10-44(37)35-11-15-38(49)16-12-35/h2-22,29-30,40,50-51H,23-28,31-33H2,1H3,(H,52,55)/t40-/m1/s1
• InChIKey: QANUAGVCVZQZAJ-RRHRGVEJSA-N
• XLogP: 9.56
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.53
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 131975512) is N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCNc1ccc2c(c1)OCO2)CSc1ccccc1.

What is the InChIKey of N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

The InChIKey is QANUAGVCVZQZAJ-RRHRGVEJSA-N. The full InChI is InChI=1S/C48H48ClN5O5S2/c1-34-29-43(20-21-45(34)51-40(32-60-42-8-3-2-4-9-42)23-24-50-39-17-22-46-47(30-39)59-33-58-46)61(56,57)52-48(55)36-13-18-41(19-14-36)54-27-25-53(26-28-54)31-37-7-5-6-10-44(37)35-11-15-38(49)16-12-35/h2-22,29-30,40,50-51H,23-28,31-33H2,1H3,(H,52,55)/t40-/m1/s1.

What are the key properties of N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?

N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 874.53 g/mol, XLogP of 9.56, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 131975512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).