(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid

C17H22N2O5S — CID 41273099

IUPAC(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-12-6-7-13(25(23,24)18-8-2-3-9-18)11-14(12)16(20)19-10-4-5-15(19)17(21)22/h6-7,11,15H,2-5,8-10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyHUEGQSCQXHJVFK-HNNXBMFYSA-N
MW366.44 g/mol
LogP1.47
Rot. Bonds4

About (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 41273099) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID41273099
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-12-6-7-13(25(23,24)18-8-2-3-9-18)11-14(12)16(20)19-10-4-5-15(19)17(21)22/h6-7,11,15H,2-5,8-10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyHUEGQSCQXHJVFK-HNNXBMFYSA-N
XLogP1.47
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)morpholine-3-carboxylic acid
CID 119216310
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 55597802
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 8802995
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 8803000
cis-(1R,3S)-3-[(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120677581
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid (CID 41273099) is (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HUEGQSCQXHJVFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-6-7-13(25(23,24)18-8-2-3-9-18)11-14(12)16(20)19-10-4-5-15(19)17(21)22/h6-7,11,15H,2-5,8-10H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 41273099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).