N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

C35H48Cl2N6O5S — CID 11600186

About N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (PubChem CID 11600186) has the molecular formula C35H48Cl2N6O5S and a molecular weight of 735.78 g/mol. Its IUPAC name is N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
• PubChem CID: 11600186
• Molecular Formula: C35H48Cl2N6O5S
• Molecular Weight: 735.78 g/mol
• Exact Mass: 734.28
• IUPAC Name: N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
• SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
• InChI: InChI=1S/C35H48Cl2N6O5S/c1-23-20-24(2)39-33-26(23)11-9-12-29(33)48-22-27-28(36)13-14-30(32(27)37)49(46,47)40-35(3,4)34(45)43-18-16-42(17-19-43)31(44)21-25(38)10-7-8-15-41(5)6/h9,11-14,20,25,40H,7-8,10,15-19,21-22,38H2,1-6H3/t25-/m0/s1
• InChIKey: JPVASVOBUOCTKT-VWLOTQADSA-N
• XLogP: 4.91
• TPSA: 138.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.78
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
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 N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The IUPAC name of N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 11600186) is N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

What is the SMILES notation for N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The canonical SMILES for N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1.

What is the InChIKey of N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The InChIKey is JPVASVOBUOCTKT-VWLOTQADSA-N. The full InChI is InChI=1S/C35H48Cl2N6O5S/c1-23-20-24(2)39-33-26(23)11-9-12-29(33)48-22-27-28(36)13-14-30(32(27)37)49(46,47)40-35(3,4)34(45)43-18-16-42(17-19-43)31(44)21-25(38)10-7-8-15-41(5)6/h9,11-14,20,25,40H,7-8,10,15-19,21-22,38H2,1-6H3/t25-/m0/s1.

What are the key properties of N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?

N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide has a molecular weight of 735.78 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 11600186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).