benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride

C26H29ClN2O6S — CID 142774912

IUPACbenzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)C1CC(NS(=O)(=O)c2ccccc2)CN1.O=COCc1ccccc1
InChIInChI=1S/C18H20N2O4S.C8H8O2.ClH/c21-18(24-13-14-7-3-1-4-8-14)17-11-15(12-19-17)20-25(22,23)16-9-5-2-6-10-16;9-7-10-6-8-4-2-1-3-5-8;/h1-10,15,17,19-20H,11-13H2;1-5,7H,6H2;1H
InChIKeyUCUAQVDAZSBTEV-UHFFFAOYSA-N
MW533.05 g/mol
LogP3.22
Rot. Bonds9

About benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride

benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride (PubChem CID 142774912) has the molecular formula C26H29ClN2O6S and a molecular weight of 533.05 g/mol. Its IUPAC name is benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride
PubChem CID142774912
Molecular FormulaC26H29ClN2O6S
Molecular Weight533.05 g/mol
Exact Mass532.14
IUPAC Namebenzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)C1CC(NS(=O)(=O)c2ccccc2)CN1.O=COCc1ccccc1
InChIInChI=1S/C18H20N2O4S.C8H8O2.ClH/c21-18(24-13-14-7-3-1-4-8-14)17-11-15(12-19-17)20-25(22,23)16-9-5-2-6-10-16;9-7-10-6-8-4-2-1-3-5-8;/h1-10,15,17,19-20H,11-13H2;1-5,7H,6H2;1H
InChIKeyUCUAQVDAZSBTEV-UHFFFAOYSA-N
XLogP3.22
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.05
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate
CID 153335145
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
[(2R)-1-[(4R)-4-(benzenesulfonamido)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid;hydrochloride
CID 11281134
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
benzyl 1,3-thiazolidine-4-carboxylate;hydrochloride
CID 70055979
benzyl formate;2-methylazetidine
CID 159394402
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride?
The IUPAC name of benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride (CID 142774912) is benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride.
What is the SMILES notation for benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride?
The canonical SMILES for benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride is Cl.O=C(OCc1ccccc1)C1CC(NS(=O)(=O)c2ccccc2)CN1.O=COCc1ccccc1.
What is the InChIKey of benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride?
The InChIKey is UCUAQVDAZSBTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S.C8H8O2.ClH/c21-18(24-13-14-7-3-1-4-8-14)17-11-15(12-19-17)20-25(22,23)16-9-5-2-6-10-16;9-7-10-6-8-4-2-1-3-5-8;/h1-10,15,17,19-20H,11-13H2;1-5,7H,6H2;1H.
What are the key properties of benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride?
benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride has a molecular weight of 533.05 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride is sourced from PubChem (CID 142774912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).