benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate

C19H21N3O5S — CID 54062276

IUPACbenzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate
SMILESNS(=O)(=O)c1ccc(N(C(=O)OCc2ccccc2)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C19H21N3O5S/c20-28(25,26)16-10-8-15(9-11-16)22(18(23)17-7-4-12-21-17)19(24)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,21H,4,7,12-13H2,(H2,20,25,26)/t17-/m0/s1
InChIKeyMAOINMKLHBZENJ-KRWDZBQOSA-N
MW403.46 g/mol
LogP1.76
Rot. Bonds5

About benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate

benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate (PubChem CID 54062276) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate
PubChem CID54062276
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Namebenzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate
SMILESNS(=O)(=O)c1ccc(N(C(=O)OCc2ccccc2)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C19H21N3O5S/c20-28(25,26)16-10-8-15(9-11-16)22(18(23)17-7-4-12-21-17)19(24)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,21H,4,7,12-13H2,(H2,20,25,26)/t17-/m0/s1
InChIKeyMAOINMKLHBZENJ-KRWDZBQOSA-N
XLogP1.76
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-(2-hydroxyacetyl)-N-[(2S)-pyrrolidine-2-carbonyl]carbamate
CID 54088548
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
(2S)-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 22691434
N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 550989
N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119263305
3-(1H-imidazol-5-yl)-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]propanoic acid
CID 70585425
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346
benzyl N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 96555664
benzyl N-ethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 66569368
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid
CID 70492813

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate?
The IUPAC name of benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate (CID 54062276) is benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate.
What is the SMILES notation for benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate?
The canonical SMILES for benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate is NS(=O)(=O)c1ccc(N(C(=O)OCc2ccccc2)C(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate?
The InChIKey is MAOINMKLHBZENJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O5S/c20-28(25,26)16-10-8-15(9-11-16)22(18(23)17-7-4-12-21-17)19(24)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,21H,4,7,12-13H2,(H2,20,25,26)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate?
benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate has a molecular weight of 403.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate is sourced from PubChem (CID 54062276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).