N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

C32H33ClN6O4S2 — CID 43948077

About N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide

N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 43948077) has the molecular formula C32H33ClN6O4S2 and a molecular weight of 665.24 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 43948077
• Molecular Formula: C32H33ClN6O4S2
• Molecular Weight: 665.24 g/mol
• Exact Mass: 664.17
• IUPAC Name: N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C32H33ClN6O4S2/c33-25-10-6-11-26(20-25)39-29(35-36-32(39)44-22-30(40)38-19-7-9-23-8-2-3-12-28(23)38)21-34-31(41)24-13-15-27(16-14-24)45(42,43)37-17-4-1-5-18-37/h2-3,6,8,10-16,20H,1,4-5,7,9,17-19,21-22H2,(H,34,41)
• InChIKey: MHQURFCNXMTDSI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.24
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide (CID 43948077) is N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide.

What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1cccc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.

What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

The InChIKey is MHQURFCNXMTDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4S2/c33-25-10-6-11-26(20-25)39-29(35-36-32(39)44-22-30(40)38-19-7-9-23-8-2-3-12-28(23)38)21-34-31(41)24-13-15-27(16-14-24)45(42,43)37-17-4-1-5-18-37/h2-3,6,8,10-16,20H,1,4-5,7,9,17-19,21-22H2,(H,34,41).

What are the key properties of N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide?

N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 665.24 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 43948077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).