[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid

C24H19ClF2N2O4S — CID 90998121

IUPAC[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid
SMILESC[C@H](CN(C(=O)O)c1ccc(C#N)cc1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClF2N2O4S/c1-15(14-29(24(30)31)19-7-2-16(13-28)3-8-19)23(21-12-18(26)6-11-22(21)27)34(32,33)20-9-4-17(25)5-10-20/h2-12,15,23H,14H2,1H3,(H,30,31)/t15-,23+/m1/s1
InChIKeyQUBUQJRWZKTSMW-CMJOXMDJSA-N
MW504.94 g/mol
LogP5.83
Rot. Bonds7

About [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid

[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid (PubChem CID 90998121) has the molecular formula C24H19ClF2N2O4S and a molecular weight of 504.94 g/mol. Its IUPAC name is [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid.

Molecular Properties

Compound Name[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid
PubChem CID90998121
Molecular FormulaC24H19ClF2N2O4S
Molecular Weight504.94 g/mol
Exact Mass504.07
IUPAC Name[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid
SMILESC[C@H](CN(C(=O)O)c1ccc(C#N)cc1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClF2N2O4S/c1-15(14-29(24(30)31)19-7-2-16(13-28)3-8-19)23(21-12-18(26)6-11-22(21)27)34(32,33)20-9-4-17(25)5-10-20/h2-12,15,23H,14H2,1H3,(H,30,31)/t15-,23+/m1/s1
InChIKeyQUBUQJRWZKTSMW-CMJOXMDJSA-N
XLogP5.83
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid
CID 91018614
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal
CID 86601720
2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene
CID 59750710
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid
CID 151819913
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate
CID 10311942
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate
CID 90922067
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
5-[benzyl-(4-cyanophenyl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 46182359
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
N-(4-cyanophenyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 62983286

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid?
The IUPAC name of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid (CID 90998121) is [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid.
What is the SMILES notation for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid?
The canonical SMILES for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid is C[C@H](CN(C(=O)O)c1ccc(C#N)cc1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid?
The InChIKey is QUBUQJRWZKTSMW-CMJOXMDJSA-N. The full InChI is InChI=1S/C24H19ClF2N2O4S/c1-15(14-29(24(30)31)19-7-2-16(13-28)3-8-19)23(21-12-18(26)6-11-22(21)27)34(32,33)20-9-4-17(25)5-10-20/h2-12,15,23H,14H2,1H3,(H,30,31)/t15-,23+/m1/s1.
What are the key properties of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid?
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid has a molecular weight of 504.94 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid is sourced from PubChem (CID 90998121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).