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

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

N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (PubChem CID 74960843) has the molecular formula C35H48Cl2N6O4S and a molecular weight of 719.78 g/mol. Its IUPAC name is N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

Molecular Properties

Compound Name	N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
PubChem CID	74960843
Molecular Formula	C35H48Cl2N6O4S
Molecular Weight	719.78 g/mol
Exact Mass	718.28
IUPAC Name	N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILES	Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(N5CCN(C(=O)C(N)CCCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChI	InChI=1S/C35H48Cl2N6O4S/c1-24-22-25(2)39-33-26(24)10-9-12-30(33)47-23-27-28(36)13-14-31(32(27)37)48(45,46)40-35(15-6-7-16-35)43-20-18-42(19-21-43)34(44)29(38)11-5-8-17-41(3)4/h9-10,12-14,22,29,40H,5-8,11,15-21,23,38H2,1-4H3
InChIKey	ZVEYMLUBRWMOJJ-UHFFFAOYSA-N
XLogP	5.49
TPSA	121.10 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.78
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The IUPAC name of N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 74960843) is N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

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

The canonical SMILES for N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(N5CCN(C(=O)C(N)CCCCN(C)C)CC5)CCCC4)c3Cl)c2n1.

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

The InChIKey is ZVEYMLUBRWMOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48Cl2N6O4S/c1-24-22-25(2)39-33-26(24)10-9-12-30(33)47-23-27-28(36)13-14-31(32(27)37)48(45,46)40-35(15-6-7-16-35)43-20-18-42(19-21-43)34(44)29(38)11-5-8-17-41(3)4/h9-10,12-14,22,29,40H,5-8,11,15-21,23,38H2,1-4H3.

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

N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide has a molecular weight of 719.78 g/mol, XLogP of 5.49, 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]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 74960843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).