N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide

C13H18N2O4S — CID 81433175

IUPACN-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)Nc2cc(S(C)(=O)=O)ccc2O)CCNC1
InChIInChI=1S/C13H18N2O4S/c1-13(5-6-14-8-13)12(17)15-10-7-9(20(2,18)19)3-4-11(10)16/h3-4,7,14,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyRXXOCJFMDDJVHD-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.73
Rot. Bonds3

About N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide

N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 81433175) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID81433175
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)Nc2cc(S(C)(=O)=O)ccc2O)CCNC1
InChIInChI=1S/C13H18N2O4S/c1-13(5-6-14-8-13)12(17)15-10-7-9(20(2,18)19)3-4-11(10)16/h3-4,7,14,16H,5-6,8H2,1-2H3,(H,15,17)
InChIKeyRXXOCJFMDDJVHD-UHFFFAOYSA-N
XLogP0.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-5-methylsulfonylphenyl)-4-methylpiperidine-4-carboxamide
CID 63121700
N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpiperidine-3-carboxamide
CID 63130876
1-amino-N-(2-hydroxy-5-methylsulfonylphenyl)cyclopentane-1-carboxamide
CID 81433983
N-(2,3-dimethyl-5-sulfamoylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63139281
3-ethyl-N-(2-methyl-5-methylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 63139414
N-(2-bromophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141111
N-(5-chloro-2-fluorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63138625
3-methyl-N-(2-methylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119670460
N-(5-bromo-2-chlorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141919
N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylpyrrolidine-3-carboxamide
CID 63140289
2-hydroxy-4-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63141374
2-methyl-3-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63139755

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide (CID 81433175) is N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide is CC1(C(=O)Nc2cc(S(C)(=O)=O)ccc2O)CCNC1.
What is the InChIKey of N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is RXXOCJFMDDJVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-13(5-6-14-8-13)12(17)15-10-7-9(20(2,18)19)3-4-11(10)16/h3-4,7,14,16H,5-6,8H2,1-2H3,(H,15,17).
What are the key properties of N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide?
N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 298.36 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylsulfonylphenyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 81433175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).