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

C33H44Cl2N6O5S — CID 68898281

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

N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide (PubChem CID 68898281) has the molecular formula C33H44Cl2N6O5S and a molecular weight of 707.73 g/mol. Its IUPAC name is N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide
• PubChem CID: 68898281
• Molecular Formula: C33H44Cl2N6O5S
• Molecular Weight: 707.73 g/mol
• Exact Mass: 706.25
• IUPAC Name: N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-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(C)C)CC4)c3Cl)c2n1
• InChI: InChI=1S/C33H44Cl2N6O5S/c1-22-12-13-23-9-8-11-27(30(23)37-22)46-21-24-25(34)14-15-28(29(24)35)47(44,45)38-33(2,3)32(43)41-19-17-40(18-20-41)31(42)26(36)10-6-7-16-39(4)5/h8-9,11-15,26,38H,6-7,10,16-21,36H2,1-5H3
• InChIKey: ZKIUMEFJMSVDOZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 138.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.73
LogP ≤ 5	4.22
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-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The IUPAC name of N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 68898281) is N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide.

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

The canonical SMILES for N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-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(C)C)CC4)c3Cl)c2n1.

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

The InChIKey is ZKIUMEFJMSVDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Cl2N6O5S/c1-22-12-13-23-9-8-11-27(30(23)37-22)46-21-24-25(34)14-15-28(29(24)35)47(44,45)38-33(2,3)32(43)41-19-17-40(18-20-41)31(42)26(36)10-6-7-16-39(4)5/h8-9,11-15,26,38H,6-7,10,16-21,36H2,1-5H3.

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

N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide has a molecular weight of 707.73 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 68898281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).