(2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid

C19H20N2O5S — CID 70359636

IUPAC(2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CNc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-18(21-12-6-10-16(21)19(23)24)13-20-15-9-4-5-11-17(15)27(25,26)14-7-2-1-3-8-14/h1-5,7-9,11,16,20H,6,10,12-13H2,(H,23,24)/t16-/m0/s1
InChIKeyGNQPLCWZTSWMMA-INIZCTEOSA-N
MW388.45 g/mol
LogP2.01
Rot. Bonds6

About (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 70359636) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID70359636
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CNc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O5S/c22-18(21-12-6-10-16(21)19(23)24)13-20-15-9-4-5-11-17(15)27(25,26)14-7-2-1-3-8-14/h1-5,7-9,11,16,20H,6,10,12-13H2,(H,23,24)/t16-/m0/s1
InChIKeyGNQPLCWZTSWMMA-INIZCTEOSA-N
XLogP2.01
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-methoxyanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356018
1-[2-(2,6-dimethylanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356104
(2S)-1-(2-anilinoacetyl)azetidine-2-carboxylic acid
CID 22958472
1-[3-(2-methylanilino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356114
1-(2-anilinoacetyl)pyrrolidine-2-carboxamide
CID 60860590
(2S)-1-[2-(2-phenylethylamino)acetyl]piperidine-2-carboxylic acid
CID 22958470
1-(2-anilinoacetyl)piperidine-2-carboxamide
CID 54940061
1-[2-[(2-phenoxyacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119356620
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-piperidin-1-ylanilino)ethanone
CID 78826907
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
(2R)-1-[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119371080

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid (CID 70359636) is (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CNc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GNQPLCWZTSWMMA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-18(21-12-6-10-16(21)19(23)24)13-20-15-9-4-5-11-17(15)27(25,26)14-7-2-1-3-8-14/h1-5,7-9,11,16,20H,6,10,12-13H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(benzenesulfonyl)anilino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70359636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).