N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)

C41H51Cl2F9N6O11S — CID 10328774

IUPACN-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC[C@](C)(NS(=O)(=O)c1ccc(Cl)c(COc2cccc3c(C)cc(C)nc23)c1Cl)C(=O)N1CCN(C(=O)[C@@H](N)CCCCN(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H48Cl2N6O5S.3C2HF3O2/c1-7-35(4,34(45)43-19-17-42(18-20-43)33(44)28(38)12-8-9-16-41(5)6)40-49(46,47)30-15-14-27(36)26(31(30)37)22-48-29-13-10-11-25-23(2)21-24(3)39-32(25)29;3*3-2(4,5)1(6)7/h10-11,13-15,21,28,40H,7-9,12,16-20,22,38H2,1-6H3;3*(H,6,7)/t28-,35-;;;/m0.../s1
InChIKeyYCWYYFRHEGEZSS-MZGJBVIFSA-N
MW1077.84 g/mol
LogP6.81
Rot. Bonds14

About N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)

N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 10328774) has the molecular formula C41H51Cl2F9N6O11S and a molecular weight of 1077.84 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID10328774
Molecular FormulaC41H51Cl2F9N6O11S
Molecular Weight1077.84 g/mol
Exact Mass1076.26
IUPAC NameN-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC[C@](C)(NS(=O)(=O)c1ccc(Cl)c(COc2cccc3c(C)cc(C)nc23)c1Cl)C(=O)N1CCN(C(=O)[C@@H](N)CCCCN(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H48Cl2N6O5S.3C2HF3O2/c1-7-35(4,34(45)43-19-17-42(18-20-43)33(44)28(38)12-8-9-16-41(5)6)40-49(46,47)30-15-14-27(36)26(31(30)37)22-48-29-13-10-11-25-23(2)21-24(3)39-32(25)29;3*3-2(4,5)1(6)7/h10-11,13-15,21,28,40H,7-9,12,16-20,22,38H2,1-6H3;3*(H,6,7)/t28-,35-;;;/m0.../s1
InChIKeyYCWYYFRHEGEZSS-MZGJBVIFSA-N
XLogP6.81
TPSA250.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.84
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-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 N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) (CID 10328774) is N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) is CC[C@](C)(NS(=O)(=O)c1ccc(Cl)c(COc2cccc3c(C)cc(C)nc23)c1Cl)C(=O)N1CCN(C(=O)[C@@H](N)CCCCN(C)C)CC1.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 N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is YCWYYFRHEGEZSS-MZGJBVIFSA-N. The full InChI is InChI=1S/C35H48Cl2N6O5S.3C2HF3O2/c1-7-35(4,34(45)43-19-17-42(18-20-43)33(44)28(38)12-8-9-16-41(5)6)40-49(46,47)30-15-14-27(36)26(31(30)37)22-48-29-13-10-11-25-23(2)21-24(3)39-32(25)29;3*3-2(4,5)1(6)7/h10-11,13-15,21,28,40H,7-9,12,16-20,22,38H2,1-6H3;3*(H,6,7)/t28-,35-;;;/m0.../s1.
What are the key properties of N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)?
N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1077.84 g/mol, XLogP of 6.81, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10328774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).