3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide

C13H15ClF3NO2S — CID 99632356

IUPAC3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](CCNC(=O)c1cc(Cl)cc(C(F)(F)F)c1)[S@](C)=O
InChIInChI=1S/C13H15ClF3NO2S/c1-8(21(2)20)3-4-18-12(19)9-5-10(13(15,16)17)7-11(14)6-9/h5-8H,3-4H2,1-2H3,(H,18,19)/t8-,21+/m1/s1
InChIKeyUAPNOARFJSAHHW-ZEDNOMKYSA-N
MW341.78 g/mol
LogP3.25
Rot. Bonds5

About 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide

3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide (PubChem CID 99632356) has the molecular formula C13H15ClF3NO2S and a molecular weight of 341.78 g/mol. Its IUPAC name is 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide
PubChem CID99632356
Molecular FormulaC13H15ClF3NO2S
Molecular Weight341.78 g/mol
Exact Mass341.05
IUPAC Name3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide
SMILESC[C@H](CCNC(=O)c1cc(Cl)cc(C(F)(F)F)c1)[S@](C)=O
InChIInChI=1S/C13H15ClF3NO2S/c1-8(21(2)20)3-4-18-12(19)9-5-10(13(15,16)17)7-11(14)6-9/h5-8H,3-4H2,1-2H3,(H,18,19)/t8-,21+/m1/s1
InChIKeyUAPNOARFJSAHHW-ZEDNOMKYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)benzamide
CID 99599053
2-bromo-N-(3-methylsulfinylbutyl)-5-(trifluoromethyl)benzamide
CID 115742493
methyl (2S)-3-[[3-chloro-5-(trifluoromethyl)benzoyl]amino]-2-hydroxy-2-methylpropanoate
CID 129359079
3-bromo-5-methyl-N-[(3S)-3-[(R)-methylsulfinyl]butyl]benzamide
CID 99626131
3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide
CID 99626128
N-(3-aminobutyl)-3,5-dichlorobenzamide
CID 63253948
3-chloro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-5-(trifluoromethyl)benzamide
CID 91649838
4-chloro-N-(3-methylsulfinylbutyl)pyridine-2-carboxamide
CID 115729500
6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102716198
4-fluoro-N-(3-methylsulfinylbutyl)-3-sulfamoylbenzamide
CID 115729437
3-chloro-N-(3-hydroxybutyl)-5-methylbenzamide
CID 81002624
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide (CID 99632356) is 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide is C[C@H](CCNC(=O)c1cc(Cl)cc(C(F)(F)F)c1)[S@](C)=O.
What is the InChIKey of 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide?
The InChIKey is UAPNOARFJSAHHW-ZEDNOMKYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2S/c1-8(21(2)20)3-4-18-12(19)9-5-10(13(15,16)17)7-11(14)6-9/h5-8H,3-4H2,1-2H3,(H,18,19)/t8-,21+/m1/s1.
What are the key properties of 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide?
3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide has a molecular weight of 341.78 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3R)-3-[(S)-methylsulfinyl]butyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 99632356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).