4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane

C17H17ClF3NO2S — CID 164554077

IUPAC4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane
SMILESC=S(C)(=O)c1cc(C(=O)Nc2ccccc2)ccc1Cl.CC(F)(F)F
InChIInChI=1S/C15H14ClNO2S.C2H3F3/c1-20(2,19)14-10-11(8-9-13(14)16)15(18)17-12-6-4-3-5-7-12;1-2(3,4)5/h3-10H,1H2,2H3,(H,17,18);1H3
InChIKeyQRIWLYUWDDZFAC-UHFFFAOYSA-N
MW391.84 g/mol
LogP4.87
Rot. Bonds3

About 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane

4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane (PubChem CID 164554077) has the molecular formula C17H17ClF3NO2S and a molecular weight of 391.84 g/mol. Its IUPAC name is 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane.

Molecular Properties

Compound Name4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane
PubChem CID164554077
Molecular FormulaC17H17ClF3NO2S
Molecular Weight391.84 g/mol
Exact Mass391.06
IUPAC Name4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane
SMILESC=S(C)(=O)c1cc(C(=O)Nc2ccccc2)ccc1Cl.CC(F)(F)F
InChIInChI=1S/C15H14ClNO2S.C2H3F3/c1-20(2,19)14-10-11(8-9-13(14)16)15(18)17-12-6-4-3-5-7-12;1-2(3,4)5/h3-10H,1H2,2H3,(H,17,18);1H3
InChIKeyQRIWLYUWDDZFAC-UHFFFAOYSA-N
XLogP4.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(4-methoxyphenyl)sulfamoyl]-N-phenylbenzamide
CID 1102140
4-chloro-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(phenylsulfamoyl)benzamide
CID 5041241
3-chloro-4-(methanesulfonamido)-N-phenylbenzamide
CID 38014443
4-chloro-3-methylsulfonyl-N-(2-phenylpyrimidin-5-yl)benzamide
CID 134009371
4-chloro-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-(phenylsulfamoyl)benzamide
CID 5028391
N-(4-tert-butylphenyl)-4-chloro-3-sulfamoylbenzamide
CID 9413612
4-chloro-N-(3-chloro-4-methylphenyl)-3-(phenylsulfamoyl)benzamide
CID 3951767
4-chloro-N-(3,4-difluorophenyl)-3-(phenylsulfamoyl)benzamide
CID 2304457
4-chloro-3-(methylsulfamoyl)-N-(4-phenoxyphenyl)benzamide
CID 9413651
4-chloro-N-[4-(dimethylamino)phenyl]-3-methylsulfonylbenzamide
CID 78776424
4-chloro-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methylsulfonylbenzamide
CID 55466634
4-chloro-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(phenylsulfamoyl)benzamide
CID 1264396

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane?
The IUPAC name of 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane (CID 164554077) is 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane.
What is the SMILES notation for 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane?
The canonical SMILES for 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane is C=S(C)(=O)c1cc(C(=O)Nc2ccccc2)ccc1Cl.CC(F)(F)F.
What is the InChIKey of 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane?
The InChIKey is QRIWLYUWDDZFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S.C2H3F3/c1-20(2,19)14-10-11(8-9-13(14)16)15(18)17-12-6-4-3-5-7-12;1-2(3,4)5/h3-10H,1H2,2H3,(H,17,18);1H3.
What are the key properties of 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane?
4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane has a molecular weight of 391.84 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(methyl-methylidene-oxo-λ6-sulfanyl)-N-phenylbenzamide;1,1,1-trifluoroethane is sourced from PubChem (CID 164554077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).