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

C36H45Cl2F3N6O8S — CID 57401771

IUPAC2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H44Cl2N6O6S.C2HF3O2/c1-22-20-23(2)39-31-24(22)6-5-8-28(31)48-21-25-26(35)9-10-29(30(25)36)49(45,46)40-34(11-18-47-19-12-34)33(44)42-16-14-41(15-17-42)32(43)27(38)7-3-4-13-37;3-2(4,5)1(6)7/h5-6,8-10,20,27,40H,3-4,7,11-19,21,37-38H2,1-2H3;(H,6,7)/t27-;/m0./s1
InChIKeyBOGSDEWWCZKTRA-YCBFMBTMSA-N
MW849.76 g/mol
LogP4.33
Rot. Bonds12

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

2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 57401771) has the molecular formula C36H45Cl2F3N6O8S and a molecular weight of 849.76 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID57401771
Molecular FormulaC36H45Cl2F3N6O8S
Molecular Weight849.76 g/mol
Exact Mass848.23
IUPAC Name2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H44Cl2N6O6S.C2HF3O2/c1-22-20-23(2)39-31-24(22)6-5-8-28(31)48-21-25-26(35)9-10-29(30(25)36)49(45,46)40-34(11-18-47-19-12-34)33(44)42-16-14-41(15-17-42)32(43)27(38)7-3-4-13-37;3-2(4,5)1(6)7/h5-6,8-10,20,27,40H,3-4,7,11-19,21,37-38H2,1-2H3;(H,6,7)/t27-;/m0./s1
InChIKeyBOGSDEWWCZKTRA-YCBFMBTMSA-N
XLogP4.33
TPSA207.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500849.76
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 57401771) is 2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BOGSDEWWCZKTRA-YCBFMBTMSA-N. The full InChI is InChI=1S/C34H44Cl2N6O6S.C2HF3O2/c1-22-20-23(2)39-31-24(22)6-5-8-28(31)48-21-25-26(35)9-10-29(30(25)36)49(45,46)40-34(11-18-47-19-12-34)33(44)42-16-14-41(15-17-42)32(43)27(38)7-3-4-13-37;3-2(4,5)1(6)7/h5-6,8-10,20,27,40H,3-4,7,11-19,21,37-38H2,1-2H3;(H,6,7)/t27-;/m0./s1.
What are the key properties of 2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 849.76 g/mol, XLogP of 4.33, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[4-[(2S)-2,6-diaminohexanoyl]piperazine-1-carbonyl]oxan-4-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57401771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).