2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide

C31H40Cl2N6O5S — CID 85138080

About 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide

2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide (PubChem CID 85138080) has the molecular formula C31H40Cl2N6O5S and a molecular weight of 679.67 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide
• PubChem CID: 85138080
• Molecular Formula: C31H40Cl2N6O5S
• Molecular Weight: 679.67 g/mol
• Exact Mass: 678.22
• IUPAC Name: 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C(N)CCCCN)CC4)c3Cl)c2n1
• InChI: InChI=1S/C31H40Cl2N6O5S/c1-20-10-11-21-7-6-9-25(28(21)36-20)44-19-22-23(32)12-13-26(27(22)33)45(42,43)37-31(2,3)30(41)39-17-15-38(16-18-39)29(40)24(35)8-4-5-14-34/h6-7,9-13,24,37H,4-5,8,14-19,34-35H2,1-3H3
• InChIKey: CHTUFAYRQSETBC-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 160.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.67
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The IUPAC name of 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 85138080) is 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide.

What is the SMILES notation for 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The canonical SMILES for 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C(N)CCCCN)CC4)c3Cl)c2n1.

What is the InChIKey of 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The InChIKey is CHTUFAYRQSETBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N6O5S/c1-20-10-11-21-7-6-9-25(28(21)36-20)44-19-22-23(32)12-13-26(27(22)33)45(42,43)37-31(2,3)30(41)39-17-15-38(16-18-39)29(40)24(35)8-4-5-14-34/h6-7,9-13,24,37H,4-5,8,14-19,34-35H2,1-3H3.

What are the key properties of 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide?

2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide has a molecular weight of 679.67 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-[4-(2,6-diaminohexanoyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 85138080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).