4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid

C15H20N2O5S — CID 125148660

IUPAC4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C15H20N2O5S/c1-16(10-11-5-7-12(8-6-11)15(19)20)14(18)13-4-3-9-17(13)23(2,21)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyMDMNXJVZCRTPHO-ZDUSSCGKSA-N
MW340.40 g/mol
LogP0.77
Rot. Bonds5

About 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid

4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 125148660) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID125148660
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C15H20N2O5S/c1-16(10-11-5-7-12(8-6-11)15(19)20)14(18)13-4-3-9-17(13)23(2,21)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyMDMNXJVZCRTPHO-ZDUSSCGKSA-N
XLogP0.77
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 56861416
N-[(4-fluorophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide
CID 134044798
N-(3-hydroxypropyl)-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 114230556
4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid
CID 81369065
N-benzyl-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341656
1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 112790162
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 56864939
(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95375103
N-[(2,4-dimethylphenyl)methyl]-N-methyl-1-methylsulfonylpiperidine-2-carboxamide
CID 47021840
(2R)-N-methyl-N-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 124815201
(2R)-N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 35380970
ethyl 2-[methyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]acetate
CID 55003930

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid (CID 125148660) is 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1CCCN1S(C)(=O)=O.
What is the InChIKey of 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is MDMNXJVZCRTPHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-16(10-11-5-7-12(8-6-11)15(19)20)14(18)13-4-3-9-17(13)23(2,21)22/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 125148660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).