(2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide

C13H16F3NO3S — CID 95665678

IUPAC(2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)S(=O)(=O)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c1-8(2)21(19,20)9(3)12(18)17-11-6-4-10(5-7-11)13(14,15)16/h4-9H,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyIJMLGOYGHSQGJM-VIFPVBQESA-N
MW323.34 g/mol
LogP2.86
Rot. Bonds4

About (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide

(2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 95665678) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID95665678
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name(2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)S(=O)(=O)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c1-8(2)21(19,20)9(3)12(18)17-11-6-4-10(5-7-11)13(14,15)16/h4-9H,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyIJMLGOYGHSQGJM-VIFPVBQESA-N
XLogP2.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
2-(dimethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 17496516
4-amino-2-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 80542056
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
2-(2,5-dioxopyrrolidin-1-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 127043901
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132668306
2-(4-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 42909302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide (CID 95665678) is (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide is CC(C)S(=O)(=O)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is IJMLGOYGHSQGJM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-8(2)21(19,20)9(3)12(18)17-11-6-4-10(5-7-11)13(14,15)16/h4-9H,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 323.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 95665678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).