4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide

C40H38ClF3N4O7S — CID 73348251

IUPAC4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F)C1Cc2ccccc2C1
InChIInChI=1S/C40H38ClF3N4O7S/c1-24(2)35(46-37(51)26-12-14-27(15-13-26)38(52)47-56(54,55)32-18-16-30(41)17-19-32)39(53)48(31-21-28-10-6-7-11-29(28)22-31)23-34(49)45-33(36(50)40(42,43)44)20-25-8-4-3-5-9-25/h3-19,24,31,33,35H,20-23H2,1-2H3,(H,45,49)(H,46,51)(H,47,52)/t33?,35-/m0/s1
InChIKeyPUULYDRDFFXHJB-XZEQTHJSSA-N
MW811.28 g/mol
LogP5.07
Rot. Bonds14

About 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide

4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 73348251) has the molecular formula C40H38ClF3N4O7S and a molecular weight of 811.28 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
PubChem CID73348251
Molecular FormulaC40H38ClF3N4O7S
Molecular Weight811.28 g/mol
Exact Mass810.21
IUPAC Name4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F)C1Cc2ccccc2C1
InChIInChI=1S/C40H38ClF3N4O7S/c1-24(2)35(46-37(51)26-12-14-27(15-13-26)38(52)47-56(54,55)32-18-16-30(41)17-19-32)39(53)48(31-21-28-10-6-7-11-29(28)22-31)23-34(49)45-33(36(50)40(42,43)44)20-25-8-4-3-5-9-25/h3-19,24,31,33,35H,20-23H2,1-2H3,(H,45,49)(H,46,51)(H,47,52)/t33?,35-/m0/s1
InChIKeyPUULYDRDFFXHJB-XZEQTHJSSA-N
XLogP5.07
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.28
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid
CID 54393543
(3S)-3-[[2-[[(2S)-2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid
CID 54410534
4-chloro-N-[1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 56549123
N-(benzenesulfonyl)-4-chlorobenzamide
CID 2355220
4-chloro-N-[1-[cyclopentyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112802698
methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate
CID 9404525
(2S)-2-(4-chlorophenyl)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]-3-phenylpropanamide
CID 122508347
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292248
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25491544
4-chloro-N-[1-[methyl(pyrrolidin-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119552464
4-chloro-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 112759974

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide (CID 73348251) is 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide is CC(C)[C@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F)C1Cc2ccccc2C1.
What is the InChIKey of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is PUULYDRDFFXHJB-XZEQTHJSSA-N. The full InChI is InChI=1S/C40H38ClF3N4O7S/c1-24(2)35(46-37(51)26-12-14-27(15-13-26)38(52)47-56(54,55)32-18-16-30(41)17-19-32)39(53)48(31-21-28-10-6-7-11-29(28)22-31)23-34(49)45-33(36(50)40(42,43)44)20-25-8-4-3-5-9-25/h3-19,24,31,33,35H,20-23H2,1-2H3,(H,45,49)(H,46,51)(H,47,52)/t33?,35-/m0/s1.
What are the key properties of 4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide?
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 811.28 g/mol, XLogP of 5.07, 14 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)-1-[2,3-dihydro-1H-inden-2-yl-[2-oxo-2-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)amino]ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 73348251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).