2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid

C19H20N2O5S — CID 119351880

IUPAC2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O5S/c22-18(23)13-14-6-4-7-15(12-14)20-19(24)17-10-5-11-21(17)27(25,26)16-8-2-1-3-9-16/h1-4,6-9,12,17H,5,10-11,13H2,(H,20,24)(H,22,23)
InChIKeyJZBXFGLRSVPWLM-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.11
Rot. Bonds6

About 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid

2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid (PubChem CID 119351880) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
PubChem CID119351880
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O5S/c22-18(23)13-14-6-4-7-15(12-14)20-19(24)17-10-5-11-21(17)27(25,26)16-8-2-1-3-9-16/h1-4,6-9,12,17H,5,10-11,13H2,(H,20,24)(H,22,23)
InChIKeyJZBXFGLRSVPWLM-UHFFFAOYSA-N
XLogP2.11
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-bromophenyl)sulfonyl-N-(3-ethylphenyl)piperidine-2-carboxamide
CID 92887782
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 40830483
(2S)-1-(benzenesulfonyl)-N-(1,3-benzodioxol-5-yl)piperidine-2-carboxamide
CID 8018672
2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 154750724
(2S)-1-(benzenesulfonyl)-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 992693
(2S)-1-(benzenesulfonyl)-N-(3,5-dimethylphenyl)piperidine-2-carboxamide
CID 2648510
1-(benzenesulfonyl)-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-2-carboxamide
CID 112803511
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
1-(benzenesulfonyl)-N-[(3-cyclopropylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941090
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
1-(4-bromophenyl)sulfonyl-N-phenylpiperidine-2-carboxamide
CID 24604772

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid (CID 119351880) is 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid?
The InChIKey is JZBXFGLRSVPWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-18(23)13-14-6-4-7-15(12-14)20-19(24)17-10-5-11-21(17)27(25,26)16-8-2-1-3-9-16/h1-4,6-9,12,17H,5,10-11,13H2,(H,20,24)(H,22,23).
What are the key properties of 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid?
2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid has a molecular weight of 388.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119351880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).