1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide

C13H19N3O4S — CID 103171274

IUPAC1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC(O)CC2C(N)=O)c1N
InChIInChI=1S/C13H19N3O4S/c1-7-3-4-8(2)12(11(7)14)21(19,20)16-6-9(17)5-10(16)13(15)18/h3-4,9-10,17H,5-6,14H2,1-2H3,(H2,15,18)
InChIKeyFVGGIEBEEUHNSM-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.51
Rot. Bonds3

About 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide

1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 103171274) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
PubChem CID103171274
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC(O)CC2C(N)=O)c1N
InChIInChI=1S/C13H19N3O4S/c1-7-3-4-8(2)12(11(7)14)21(19,20)16-6-9(17)5-10(16)13(15)18/h3-4,9-10,17H,5-6,14H2,1-2H3,(H2,15,18)
InChIKeyFVGGIEBEEUHNSM-UHFFFAOYSA-N
XLogP-0.51
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide (CID 103171274) is 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CC(O)CC2C(N)=O)c1N.
What is the InChIKey of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is FVGGIEBEEUHNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-7-3-4-8(2)12(11(7)14)21(19,20)16-6-9(17)5-10(16)13(15)18/h3-4,9-10,17H,5-6,14H2,1-2H3,(H2,15,18).
What are the key properties of 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide?
1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 313.38 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,6-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 103171274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).