N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide

C23H14ClF5N2O3S — CID 71657280

IUPACN-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESN#Cc1ccc(NC(=O)C(CS(=O)(=O)c2ccc(F)c(F)c2)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C23H14ClF5N2O3S/c24-19-9-16(6-3-14(19)11-30)31-22(32)18(13-1-4-15(5-2-13)23(27,28)29)12-35(33,34)17-7-8-20(25)21(26)10-17/h1-10,18H,12H2,(H,31,32)
InChIKeyHJXNDHBRQOSRRF-UHFFFAOYSA-N
MW528.89 g/mol
LogP5.70
Rot. Bonds6

About N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide

N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 71657280) has the molecular formula C23H14ClF5N2O3S and a molecular weight of 528.89 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID71657280
Molecular FormulaC23H14ClF5N2O3S
Molecular Weight528.89 g/mol
Exact Mass528.03
IUPAC NameN-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESN#Cc1ccc(NC(=O)C(CS(=O)(=O)c2ccc(F)c(F)c2)c2ccc(C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C23H14ClF5N2O3S/c24-19-9-16(6-3-14(19)11-30)31-22(32)18(13-1-4-15(5-2-13)23(27,28)29)12-35(33,34)17-7-8-20(25)21(26)10-17/h1-10,18H,12H2,(H,31,32)
InChIKeyHJXNDHBRQOSRRF-UHFFFAOYSA-N
XLogP5.70
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.89
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
3-tert-butylsulfonyl-N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 71660208
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 155549420
N-(3-chloro-4-cyanophenyl)-3-(4-fluoroanilino)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]propanamide
CID 139430925
N-(3-chloro-4-cyanophenyl)-3-(2-fluorophenyl)sulfonylpropanamide
CID 9456250
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-phenyl-4-[4-(trifluoromethyl)phenyl]but-3-ynamide
CID 25094855
2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
CID 43168455
N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
CID 2083480
N-(3-chloro-4-cyanophenyl)-2-(4-chlorophenyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-hydroxypropanamide
CID 56646100
1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116794
(2R)-2-amino-N-(3-chloro-4-cyanophenyl)-2-phenylacetamide
CID 61149344
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide (CID 71657280) is N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide is N#Cc1ccc(NC(=O)C(CS(=O)(=O)c2ccc(F)c(F)c2)c2ccc(C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is HJXNDHBRQOSRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF5N2O3S/c24-19-9-16(6-3-14(19)11-30)31-22(32)18(13-1-4-15(5-2-13)23(27,28)29)12-35(33,34)17-7-8-20(25)21(26)10-17/h1-10,18H,12H2,(H,31,32).
What are the key properties of N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide?
N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 528.89 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-3-(3,4-difluorophenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 71657280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).