N-[1-[4-[(3S)-3-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 10102599

About N-[1-[4-[(3S)-3-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-[(3S)-3-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 10102599) has the molecular formula C33H44Cl2N6O5S and a molecular weight of 707.73 g/mol. Its IUPAC name is N-[1-[4-[(3S)-3-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-[(3S)-3-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: 10102599
• Molecular Formula: C33H44Cl2N6O5S
• Molecular Weight: 707.73 g/mol
• Exact Mass: 706.25
• IUPAC Name: N-[1-[4-[(3S)-3-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[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
• InChI: InChI=1S/C33H44Cl2N6O5S/c1-22-11-12-23-8-6-10-27(31(23)37-22)46-21-25-26(34)13-14-28(30(25)35)47(44,45)38-33(2,3)32(43)41-18-16-40(17-19-41)29(42)20-24(36)9-7-15-39(4)5/h6,8,10-14,24,38H,7,9,15-21,36H2,1-5H3/t24-/m0/s1
• InChIKey: NSSOKQCGRWKWIV-DEOSSOPVSA-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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3S)-3-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-[(3S)-3-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 10102599) is N-[1-[4-[(3S)-3-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-[(3S)-3-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-[(3S)-3-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[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1.

What is the InChIKey of N-[1-[4-[(3S)-3-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 NSSOKQCGRWKWIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H44Cl2N6O5S/c1-22-11-12-23-8-6-10-27(31(23)37-22)46-21-25-26(34)13-14-28(30(25)35)47(44,45)38-33(2,3)32(43)41-18-16-40(17-19-41)29(42)20-24(36)9-7-15-39(4)5/h6,8,10-14,24,38H,7,9,15-21,36H2,1-5H3/t24-/m0/s1.

What are the key properties of N-[1-[4-[(3S)-3-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-[(3S)-3-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-[(3S)-3-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 10102599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).