2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid

C18H21N3O4S — CID 125020291

IUPAC2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCC[C@@H]1c1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C18H21N3O4S/c1-20(2)26(24,25)21-11-5-8-17(21)16-10-9-13(12-19-16)14-6-3-4-7-15(14)18(22)23/h3-4,6-7,9-10,12,17H,5,8,11H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyYBSHWBAEBURAET-QGZVFWFLSA-N
MW375.45 g/mol
LogP2.39
Rot. Bonds5

About 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid

2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid (PubChem CID 125020291) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid
PubChem CID125020291
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid
SMILESCN(C)S(=O)(=O)N1CCC[C@@H]1c1ccc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C18H21N3O4S/c1-20(2)26(24,25)21-11-5-8-17(21)16-10-9-13(12-19-16)14-6-3-4-7-15(14)18(22)23/h3-4,6-7,9-10,12,17H,5,8,11H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyYBSHWBAEBURAET-QGZVFWFLSA-N
XLogP2.39
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]pyrrolidine-1-sulfonamide
CID 110093241
3-[5-[(2S)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 124943671
3-[5-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 124943672
N-[[6-[1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]methyl]acetamide
CID 110094766
4-[6-(1-methylsulfonylpyrrolidin-2-yl)-3-pyridinyl]benzoic acid
CID 110096594
(2R)-2-(2-bromophenyl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 97055840
N,N-dimethyl-2-[6-(pyrimidin-2-ylamino)-2-pyridinyl]pyrrolidine-1-sulfonamide
CID 110265114
7-[1-(dimethylsulfamoyl)pyrrolidin-2-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110094764
N,N-dimethyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-sulfonamide
CID 75474761
N,N-dimethyl-2-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]pyrrolidine-1-sulfonamide
CID 110101899
(2S)-N,N-dimethyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepane-1-sulfonamide
CID 97344897
4-[6-[(2R)-1-benzylsulfonylpyrrolidin-2-yl]-3-pyridinyl]-3,5-dimethyl-1,2-oxazole
CID 124997798

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid (CID 125020291) is 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid is CN(C)S(=O)(=O)N1CCC[C@@H]1c1ccc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid?
The InChIKey is YBSHWBAEBURAET-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-20(2)26(24,25)21-11-5-8-17(21)16-10-9-13(12-19-16)14-6-3-4-7-15(14)18(22)23/h3-4,6-7,9-10,12,17H,5,8,11H2,1-2H3,(H,22,23)/t17-/m1/s1.
What are the key properties of 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid?
2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R)-1-(dimethylsulfamoyl)pyrrolidin-2-yl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 125020291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).