2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

C34H44Cl2N6O5S — CID 10079797

IUPAC2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN)CC5)CCCC4)c3Cl)c2n1
InChIInChI=1S/C34H44Cl2N6O5S/c1-22-19-23(2)39-32-25(22)8-5-9-28(32)47-21-26-27(35)10-11-29(31(26)36)48(45,46)40-34(12-3-4-13-34)33(44)42-17-15-41(16-18-42)30(43)20-24(38)7-6-14-37/h5,8-11,19,24,40H,3-4,6-7,12-18,20-21,37-38H2,1-2H3/t24-/m0/s1
InChIKeyCSMQUTKOEXQGEE-DEOSSOPVSA-N
MW719.74 g/mol
LogP4.46
Rot. Bonds12

About 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (PubChem CID 10079797) has the molecular formula C34H44Cl2N6O5S and a molecular weight of 719.74 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
PubChem CID10079797
Molecular FormulaC34H44Cl2N6O5S
Molecular Weight719.74 g/mol
Exact Mass718.25
IUPAC Name2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN)CC5)CCCC4)c3Cl)c2n1
InChIInChI=1S/C34H44Cl2N6O5S/c1-22-19-23(2)39-32-25(22)8-5-9-28(32)47-21-26-27(35)10-11-29(31(26)36)48(45,46)40-34(12-3-4-13-34)33(44)42-17-15-41(16-18-42)30(43)20-24(38)7-6-14-37/h5,8-11,19,24,40H,3-4,6-7,12-18,20-21,37-38H2,1-2H3/t24-/m0/s1
InChIKeyCSMQUTKOEXQGEE-DEOSSOPVSA-N
XLogP4.46
TPSA160.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.74
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide (CID 10079797) is 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN)CC5)CCCC4)c3Cl)c2n1.
What is the InChIKey of 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
The InChIKey is CSMQUTKOEXQGEE-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H44Cl2N6O5S/c1-22-19-23(2)39-32-25(22)8-5-9-28(32)47-21-26-27(35)10-11-29(31(26)36)48(45,46)40-34(12-3-4-13-34)33(44)42-17-15-41(16-18-42)30(43)20-24(38)7-6-14-37/h5,8-11,19,24,40H,3-4,6-7,12-18,20-21,37-38H2,1-2H3/t24-/m0/s1.
What are the key properties of 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide?
2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide has a molecular weight of 719.74 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 10079797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).