1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide

C12H16FN3O4S — CID 115421373

IUPAC1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC(O)CC2C(N)=O)cc(N)c1F
InChIInChI=1S/C12H16FN3O4S/c1-6-2-8(4-9(14)11(6)13)21(19,20)16-5-7(17)3-10(16)12(15)18/h2,4,7,10,17H,3,5,14H2,1H3,(H2,15,18)
InChIKeyXRBQDMDSDZCQBF-UHFFFAOYSA-N
MW317.34 g/mol
LogP-0.67
Rot. Bonds3

About 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide

1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 115421373) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
PubChem CID115421373
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1cc(S(=O)(=O)N2CC(O)CC2C(N)=O)cc(N)c1F
InChIInChI=1S/C12H16FN3O4S/c1-6-2-8(4-9(14)11(6)13)21(19,20)16-5-7(17)3-10(16)12(15)18/h2,4,7,10,17H,3,5,14H2,1H3,(H2,15,18)
InChIKeyXRBQDMDSDZCQBF-UHFFFAOYSA-N
XLogP-0.67
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 103171274
1-(3-amino-5-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 114379175
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 116530113
(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 126825870
4-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 60952079
(2S,4S)-1-(3,5-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712843
1-(2-amino-4,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 61140373
(2S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712338
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
(2R,4R)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000929
(2S)-1-(4-bromo-3-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291241
(2S,4R)-1-(2-amino-5-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 24738114

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide (CID 115421373) is 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide is Cc1cc(S(=O)(=O)N2CC(O)CC2C(N)=O)cc(N)c1F.
What is the InChIKey of 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is XRBQDMDSDZCQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-6-2-8(4-9(14)11(6)13)21(19,20)16-5-7(17)3-10(16)12(15)18/h2,4,7,10,17H,3,5,14H2,1H3,(H2,15,18).
What are the key properties of 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 317.34 g/mol, XLogP of -0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-fluoro-5-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 115421373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).