2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide

C12H21F3N2O3S — CID 43711814

IUPAC2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O3S/c1-21(19,20)6-5-10(16)11(18)17-9-4-2-3-8(7-9)12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)
InChIKeyPCCJSIGURJWRFT-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.99
Rot. Bonds5

About 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide

2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide (PubChem CID 43711814) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
PubChem CID43711814
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O3S/c1-21(19,20)6-5-10(16)11(18)17-9-4-2-3-8(7-9)12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18)
InChIKeyPCCJSIGURJWRFT-UHFFFAOYSA-N
XLogP0.99
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
The IUPAC name of 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide (CID 43711814) is 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide.
What is the SMILES notation for 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
The canonical SMILES for 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide is CS(=O)(=O)CCC(N)C(=O)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
The InChIKey is PCCJSIGURJWRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3S/c1-21(19,20)6-5-10(16)11(18)17-9-4-2-3-8(7-9)12(13,14)15/h8-10H,2-7,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide?
2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide has a molecular weight of 330.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-N-[3-(trifluoromethyl)cyclohexyl]butanamide is sourced from PubChem (CID 43711814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).