2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride

C15H22ClF3N2O4S — CID 119957684

IUPAC2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride
SMILESCc1ccc(CNC(=O)C(N)CCS(C)(=O)=O)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F3N2O4S.ClH/c1-10-3-4-11(13(7-10)24-9-15(16,17)18)8-20-14(21)12(19)5-6-25(2,22)23;/h3-4,7,12H,5-6,8-9,19H2,1-2H3,(H,20,21);1H
InChIKeyMRDXOZJCMFBWGC-UHFFFAOYSA-N
MW418.87 g/mol
LogP1.74
Rot. Bonds8

About 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride

2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride (PubChem CID 119957684) has the molecular formula C15H22ClF3N2O4S and a molecular weight of 418.87 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride
PubChem CID119957684
Molecular FormulaC15H22ClF3N2O4S
Molecular Weight418.87 g/mol
Exact Mass418.09
IUPAC Name2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride
SMILESCc1ccc(CNC(=O)C(N)CCS(C)(=O)=O)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F3N2O4S.ClH/c1-10-3-4-11(13(7-10)24-9-15(16,17)18)8-20-14(21)12(19)5-6-25(2,22)23;/h3-4,7,12H,5-6,8-9,19H2,1-2H3,(H,20,21);1H
InChIKeyMRDXOZJCMFBWGC-UHFFFAOYSA-N
XLogP1.74
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride (CID 119957684) is 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride is Cc1ccc(CNC(=O)C(N)CCS(C)(=O)=O)c(OCC(F)(F)F)c1.Cl.
What is the InChIKey of 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride?
The InChIKey is MRDXOZJCMFBWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O4S.ClH/c1-10-3-4-11(13(7-10)24-9-15(16,17)18)8-20-14(21)12(19)5-6-25(2,22)23;/h3-4,7,12H,5-6,8-9,19H2,1-2H3,(H,20,21);1H.
What are the key properties of 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride?
2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride has a molecular weight of 418.87 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119957684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).