(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride

C13H21ClFN3O3S — CID 119702982

IUPAC(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1.Cl
InChIInChI=1S/C13H20FN3O3S.ClH/c1-8(2)6-11(15)13(18)16-9-4-5-10(14)12(7-9)17-21(3,19)20;/h4-5,7-8,11,17H,6,15H2,1-3H3,(H,16,18);1H/t11-;/m0./s1
InChIKeyGODYEFFWDXJAGN-MERQFXBCSA-N
MW353.85 g/mol
LogP1.93
Rot. Bonds6

About (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride (PubChem CID 119702982) has the molecular formula C13H21ClFN3O3S and a molecular weight of 353.85 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride
PubChem CID119702982
Molecular FormulaC13H21ClFN3O3S
Molecular Weight353.85 g/mol
Exact Mass353.10
IUPAC Name(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1.Cl
InChIInChI=1S/C13H20FN3O3S.ClH/c1-8(2)6-11(15)13(18)16-9-4-5-10(14)12(7-9)17-21(3,19)20;/h4-5,7-8,11,17H,6,15H2,1-3H3,(H,16,18);1H/t11-;/m0./s1
InChIKeyGODYEFFWDXJAGN-MERQFXBCSA-N
XLogP1.93
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119278360
2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide
CID 43712924
4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide
CID 80542664
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluorobenzamide
CID 61180404
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride
CID 119798173
N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-(propan-2-ylamino)propanamide
CID 60852910
2-amino-2-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]butanamide
CID 79814001
(2S)-2-amino-N-[4-[(2,4-difluorophenyl)sulfamoyl]phenyl]-4-methylpentanamide;hydrochloride
CID 119707038
2,2,2-trifluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]acetamide
CID 62732998
ethyl N-[4-fluoro-3-(methanesulfonamido)phenyl]carbamate
CID 60728396
N-[2-fluoro-5-(2-methylpropylamino)phenyl]methanesulfonamide
CID 43731832
(2S)-2-amino-4-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148804

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride (CID 119702982) is (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride?
The InChIKey is GODYEFFWDXJAGN-MERQFXBCSA-N. The full InChI is InChI=1S/C13H20FN3O3S.ClH/c1-8(2)6-11(15)13(18)16-9-4-5-10(14)12(7-9)17-21(3,19)20;/h4-5,7-8,11,17H,6,15H2,1-3H3,(H,16,18);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119702982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).