2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide

C12H18FN3O3S — CID 106343847

IUPAC2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(F)c(N)cc1S(=O)(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C12H18FN3O3S/c1-6(2)11(12(15)17)16-20(18,19)10-5-9(14)8(13)4-7(10)3/h4-6,11,16H,14H2,1-3H3,(H2,15,17)
InChIKeySJQQITRMDKPAAE-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.50
Rot. Bonds5

About 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide

2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 106343847) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID106343847
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(F)c(N)cc1S(=O)(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C12H18FN3O3S/c1-6(2)11(12(15)17)16-20(18,19)10-5-9(14)8(13)4-7(10)3/h4-6,11,16H,14H2,1-3H3,(H2,15,17)
InChIKeySJQQITRMDKPAAE-UHFFFAOYSA-N
XLogP0.50
TPSA115.28 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 ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343844
2-[(2-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343791
2-[(2-amino-3-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343813
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 142670856
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 61112475
2-[(4-amino-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343811
1-(5-amino-4-fluoro-2-methylphenyl)sulfonyl-3-propan-2-ylurea
CID 116646344
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 61496306
2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide
CID 106347100
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 107213678
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
5-amino-4-fluoro-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114615093

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide (CID 106343847) is 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide is Cc1cc(F)c(N)cc1S(=O)(=O)NC(C(N)=O)C(C)C.
What is the InChIKey of 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is SJQQITRMDKPAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-6(2)11(12(15)17)16-20(18,19)10-5-9(14)8(13)4-7(10)3/h4-6,11,16H,14H2,1-3H3,(H2,15,17).
What are the key properties of 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 303.36 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 106343847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).