2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide

C12H18FN3O3S — CID 43712924

IUPAC2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1
InChIInChI=1S/C12H18FN3O3S/c1-7(2)11(14)12(17)15-8-4-5-9(13)10(6-8)16-20(3,18)19/h4-7,11,16H,14H2,1-3H3,(H,15,17)
InChIKeyNKOMJJPPYSYIDU-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.12
Rot. Bonds5

About 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide

2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide (PubChem CID 43712924) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide
PubChem CID43712924
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1
InChIInChI=1S/C12H18FN3O3S/c1-7(2)11(14)12(17)15-8-4-5-9(13)10(6-8)16-20(3,18)19/h4-7,11,16H,14H2,1-3H3,(H,15,17)
InChIKeyNKOMJJPPYSYIDU-UHFFFAOYSA-N
XLogP1.12
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride
CID 119702982
4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide
CID 80542664
(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-3-methylbutanamide
CID 104778265
5-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-fluorobenzamide
CID 61180405
5-[(2-amino-3-methylbutanoyl)amino]-2-fluorobenzamide
CID 43706561
(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119278360
2,2,2-trifluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]acetamide
CID 62732998
ethyl N-[4-fluoro-3-(methanesulfonamido)phenyl]carbamate
CID 60728396
N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-(propan-2-ylamino)propanamide
CID 60852910
5-chloro-2-fluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]benzamide
CID 25487071
2-amino-2-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]butanamide
CID 79814001
2-amino-N-(4-chloro-3-fluorophenyl)-3-methylbutanamide
CID 43708823

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide (CID 43712924) is 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide is CC(C)C(N)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1.
What is the InChIKey of 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide?
The InChIKey is NKOMJJPPYSYIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-7(2)11(14)12(17)15-8-4-5-9(13)10(6-8)16-20(3,18)19/h4-7,11,16H,14H2,1-3H3,(H,15,17).
What are the key properties of 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide?
2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide has a molecular weight of 303.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide is sourced from PubChem (CID 43712924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).