4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide

C35H36ClF3N4O7S — CID 73351337

IUPAC4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide
SMILESCC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C35H36ClF3N4O7S/c1-19(2)28(30(44)35(37,38)39)40-33(47)27-17-23-7-5-6-8-24(23)18-43(27)34(48)29(20(3)4)41-31(45)21-9-11-22(12-10-21)32(46)42-51(49,50)26-15-13-25(36)14-16-26/h5-16,19-20,27-29H,17-18H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)/t27?,28?,29-/m0/s1
InChIKeyOEZIHTMPBQHKKL-PPUMFKDSSA-N
MW749.21 g/mol
LogP4.44
Rot. Bonds11

About 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide

4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 73351337) has the molecular formula C35H36ClF3N4O7S and a molecular weight of 749.21 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide
PubChem CID73351337
Molecular FormulaC35H36ClF3N4O7S
Molecular Weight749.21 g/mol
Exact Mass748.19
IUPAC Name4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide
SMILESCC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C35H36ClF3N4O7S/c1-19(2)28(30(44)35(37,38)39)40-33(47)27-17-23-7-5-6-8-24(23)18-43(27)34(48)29(20(3)4)41-31(45)21-9-11-22(12-10-21)32(46)42-51(49,50)26-15-13-25(36)14-16-26/h5-16,19-20,27-29H,17-18H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)/t27?,28?,29-/m0/s1
InChIKeyOEZIHTMPBQHKKL-PPUMFKDSSA-N
XLogP4.44
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.21
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide (CID 73351337) is 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide is CC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F.
What is the InChIKey of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is OEZIHTMPBQHKKL-PPUMFKDSSA-N. The full InChI is InChI=1S/C35H36ClF3N4O7S/c1-19(2)28(30(44)35(37,38)39)40-33(47)27-17-23-7-5-6-8-24(23)18-43(27)34(48)29(20(3)4)41-31(45)21-9-11-22(12-10-21)32(46)42-51(49,50)26-15-13-25(36)14-16-26/h5-16,19-20,27-29H,17-18H2,1-4H3,(H,40,47)(H,41,45)(H,42,46)/t27?,28?,29-/m0/s1.
What are the key properties of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide?
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 749.21 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-3-methyl-1-oxo-1-[3-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 73351337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).