(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

C19H20N2O5S — CID 120952283

IUPAC(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H20N2O5S/c1-13-11-21(12-17(13)19(23)24)18(22)14-7-9-15(10-8-14)20-27(25,26)16-5-3-2-4-6-16/h2-10,13,17,20H,11-12H2,1H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyOTLPSSBPYDCEHO-CXAGYDPISA-N
MW388.45 g/mol
LogP2.28
Rot. Bonds5

About (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952283) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952283
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H20N2O5S/c1-13-11-21(12-17(13)19(23)24)18(22)14-7-9-15(10-8-14)20-27(25,26)16-5-3-2-4-6-16/h2-10,13,17,20H,11-12H2,1H3,(H,23,24)/t13-,17-/m1/s1
InChIKeyOTLPSSBPYDCEHO-CXAGYDPISA-N
XLogP2.28
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 25497663
N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]furan-3-sulfonamide
CID 136541828
N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide
CID 51724472
N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 86958237
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
(3S,4S)-4-methyl-1-[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]pyrrolidine-3-carboxylic acid
CID 120953581
1-[4-(benzenesulfonamido)benzoyl]-N-phenylpiperidine-4-carboxamide
CID 55410159
3-(3-methylpiperidine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109065600
4-(2,6-dimethylmorpholine-4-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 18108400
4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
CID 7040269
4-(benzenesulfonamido)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]benzamide
CID 25325612

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952283) is (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OTLPSSBPYDCEHO-CXAGYDPISA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-11-21(12-17(13)19(23)24)18(22)14-7-9-15(10-8-14)20-27(25,26)16-5-3-2-4-6-16/h2-10,13,17,20H,11-12H2,1H3,(H,23,24)/t13-,17-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 388.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).