(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid

C19H20N2O5S — CID 119365208

IUPAC(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H20N2O5S/c22-18(21-11-5-10-17(21)19(23)24)15-8-4-9-16(12-15)27(25,26)20-13-14-6-2-1-3-7-14/h1-4,6-9,12,17,20H,5,10-11,13H2,(H,23,24)/t17-/m0/s1
InChIKeyXRWNAVKTEBOWIO-KRWDZBQOSA-N
MW388.45 g/mol
LogP1.85
Rot. Bonds6

About (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365208) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365208
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H20N2O5S/c22-18(21-11-5-10-17(21)19(23)24)15-8-4-9-16(12-15)27(25,26)20-13-14-6-2-1-3-7-14/h1-4,6-9,12,17,20H,5,10-11,13H2,(H,23,24)/t17-/m0/s1
InChIKeyXRWNAVKTEBOWIO-KRWDZBQOSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-benzylbenzenesulfonamide
CID 119632832
N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119650431
N-benzyl-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55497289
1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353982
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78785231
3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 51325401
3-(2-ethylpiperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 109064909
3-(benzylsulfamoyl)-N-cyclopropylbenzamide
CID 9165600
3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55924570
(2R)-1-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119371631
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 119365208) is (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XRWNAVKTEBOWIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O5S/c22-18(21-11-5-10-17(21)19(23)24)15-8-4-9-16(12-15)27(25,26)20-13-14-6-2-1-3-7-14/h1-4,6-9,12,17,20H,5,10-11,13H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).