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

C40H47Cl2F9N6O11S — CID 10079796

IUPAC2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN)CC5)CCCC4)c3Cl)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H44Cl2N6O5S.3C2HF3O2/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;3*3-2(4,5)1(6)7/h5,8-11,19,24,40H,3-4,6-7,12-18,20-21,37-38H2,1-2H3;3*(H,6,7)/t24-;;;/m0.../s1
InChIKeyOKIIGMFFLGCPBS-VRMKZKMYSA-N
MW1061.80 g/mol
LogP6.36
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;tris(2,2,2-trifluoroacetic acid)

2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 10079796) has the molecular formula C40H47Cl2F9N6O11S and a molecular weight of 1061.80 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;tris(2,2,2-trifluoroacetic acid).

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;tris(2,2,2-trifluoroacetic acid)
PubChem CID10079796
Molecular FormulaC40H47Cl2F9N6O11S
Molecular Weight1061.80 g/mol
Exact Mass1060.23
IUPAC Name2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN)CC5)CCCC4)c3Cl)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C34H44Cl2N6O5S.3C2HF3O2/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;3*3-2(4,5)1(6)7/h5,8-11,19,24,40H,3-4,6-7,12-18,20-21,37-38H2,1-2H3;3*(H,6,7)/t24-;;;/m0.../s1
InChIKeyOKIIGMFFLGCPBS-VRMKZKMYSA-N
XLogP6.36
TPSA272.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.80
LogP ≤ 56.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) 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;tris(2,2,2-trifluoroacetic acid)?
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;tris(2,2,2-trifluoroacetic acid) (CID 10079796) is 2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid).
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;tris(2,2,2-trifluoroacetic acid)?
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;tris(2,2,2-trifluoroacetic acid) 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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
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;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is OKIIGMFFLGCPBS-VRMKZKMYSA-N. The full InChI is InChI=1S/C34H44Cl2N6O5S.3C2HF3O2/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;3*3-2(4,5)1(6)7/h5,8-11,19,24,40H,3-4,6-7,12-18,20-21,37-38H2,1-2H3;3*(H,6,7)/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;tris(2,2,2-trifluoroacetic acid)?
2,4-dichloro-N-[1-[4-[(3S)-3,6-diaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1061.80 g/mol, XLogP of 6.36, 12 rotatable bonds, 6 hydrogen bond donors, and 11 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;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10079796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).