N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

About N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (PubChem CID 57396534) has the molecular formula C33H41Cl2N5O6S and a molecular weight of 706.69 g/mol. Its IUPAC name is N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

Molecular Properties

Compound Name	N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
PubChem CID	57396534
Molecular Formula	C33H41Cl2N5O6S
Molecular Weight	706.69 g/mol
Exact Mass	705.22
IUPAC Name	N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILES	Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCN)CC5)CCOCC4)c3Cl)c2n1
InChI	InChI=1S/C33H41Cl2N5O6S/c1-22-20-23(2)37-31-24(22)6-5-7-27(31)46-21-25-26(34)9-10-28(30(25)35)47(43,44)38-33(11-18-45-19-12-33)32(42)40-16-14-39(15-17-40)29(41)8-3-4-13-36/h5-7,9-10,20,38H,3-4,8,11-19,21,36H2,1-2H3
InChIKey	PFDFEFYVSAWUFO-UHFFFAOYSA-N
XLogP	4.36
TPSA	144.16 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.69
LogP ≤ 5	4.36
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-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The IUPAC name of N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 57396534) is N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

What is the SMILES notation for N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The canonical SMILES for N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCN)CC5)CCOCC4)c3Cl)c2n1.

What is the InChIKey of N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?

The InChIKey is PFDFEFYVSAWUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N5O6S/c1-22-20-23(2)37-31-24(22)6-5-7-27(31)46-21-25-26(34)9-10-28(30(25)35)47(43,44)38-33(11-18-45-19-12-33)32(42)40-16-14-39(15-17-40)29(41)8-3-4-13-36/h5-7,9-10,20,38H,3-4,8,11-19,21,36H2,1-2H3.

What are the key properties of N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?

N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide has a molecular weight of 706.69 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 57396534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).