N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide

C13H16F3NO3S — CID 70987921

IUPACN-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S/c1-9(6-7-21(2,19)20)17-12(18)10-4-3-5-11(8-10)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyCXTXLLNRXOVJQY-VIFPVBQESA-N
MW323.34 g/mol
LogP2.26
Rot. Bonds5

About N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide

N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 70987921) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID70987921
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC NameN-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S/c1-9(6-7-21(2,19)20)17-12(18)10-4-3-5-11(8-10)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyCXTXLLNRXOVJQY-VIFPVBQESA-N
XLogP2.26
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
3-fluoro-N-[(2R)-4-methylsulfonylbutan-2-yl]-5-(trifluoromethyl)benzamide
CID 59897074
N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
CID 114316538
3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide
CID 70987923
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-methylsulfonyl-3-(trifluoromethyl)benzamide
CID 47232687
N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 23018532
N-(4-chloro-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 113484980
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 71994715
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
CID 55749265
N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
CID 114389842

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide (CID 70987921) is N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide is C[C@@H](CCS(C)(=O)=O)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is CXTXLLNRXOVJQY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-9(6-7-21(2,19)20)17-12(18)10-4-3-5-11(8-10)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide?
N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 323.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 70987921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).