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

C12H19ClFN3O3S2 — CID 119278360

IUPAC(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1.Cl
InChIInChI=1S/C12H18FN3O3S2.ClH/c1-20-6-5-10(14)12(17)15-8-3-4-9(13)11(7-8)16-21(2,18)19;/h3-4,7,10,16H,5-6,14H2,1-2H3,(H,15,17);1H/t10-;/m0./s1
InChIKeyIRDBVWBQOZWIHQ-PPHPATTJSA-N
MW371.89 g/mol
LogP1.64
Rot. Bonds7

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

(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119278360) has the molecular formula C12H19ClFN3O3S2 and a molecular weight of 371.89 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119278360
Molecular FormulaC12H19ClFN3O3S2
Molecular Weight371.89 g/mol
Exact Mass371.05
IUPAC Name(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1.Cl
InChIInChI=1S/C12H18FN3O3S2.ClH/c1-20-6-5-10(14)12(17)15-8-3-4-9(13)11(7-8)16-21(2,18)19;/h3-4,7,10,16H,5-6,14H2,1-2H3,(H,15,17);1H/t10-;/m0./s1
InChIKeyIRDBVWBQOZWIHQ-PPHPATTJSA-N
XLogP1.64
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride
CID 119702982
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461
4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide
CID 80542664
2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide
CID 43712924
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
2-amino-2-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]butanamide
CID 79814001
2,2,2-trifluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]acetamide
CID 62732998
(2S)-2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylbutanamide
CID 61179801
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119278360) is (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[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-methylsulfanylbutanamide;hydrochloride?
The InChIKey is IRDBVWBQOZWIHQ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18FN3O3S2.ClH/c1-20-6-5-10(14)12(17)15-8-3-4-9(13)11(7-8)16-21(2,18)19;/h3-4,7,10,16H,5-6,14H2,1-2H3,(H,15,17);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 371.89 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119278360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).