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

C12H18FN3O3S — CID 80542664

IUPAC4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1
InChIInChI=1S/C12H18FN3O3S/c1-8(5-6-14)12(17)15-9-3-4-10(13)11(7-9)16-20(2,18)19/h3-4,7-8,16H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyMIVFDKHVMLPTPN-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.12
Rot. Bonds6

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

4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide (PubChem CID 80542664) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide
PubChem CID80542664
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1
InChIInChI=1S/C12H18FN3O3S/c1-8(5-6-14)12(17)15-9-3-4-10(13)11(7-9)16-20(2,18)19/h3-4,7-8,16H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyMIVFDKHVMLPTPN-UHFFFAOYSA-N
XLogP1.12
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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

2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-methylbutanamide
CID 43712924
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylpentanamide;hydrochloride
CID 119702982
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
(2S)-2-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119278360
ethyl N-[4-fluoro-3-(methanesulfonamido)phenyl]carbamate
CID 60728396
N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-(propan-2-ylamino)propanamide
CID 60852910
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
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
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482
5-chloro-2-fluoro-N-[4-fluoro-3-(methanesulfonamido)phenyl]benzamide
CID 25487071

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide?
The IUPAC name of 4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide (CID 80542664) is 4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide?
The canonical SMILES for 4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide is CC(CCN)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1.
What is the InChIKey of 4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide?
The InChIKey is MIVFDKHVMLPTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-8(5-6-14)12(17)15-9-3-4-10(13)11(7-9)16-20(2,18)19/h3-4,7-8,16H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of 4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide?
4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide has a molecular weight of 303.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide is sourced from PubChem (CID 80542664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).