benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate

C27H27BrClN3O5S — CID 166354556

IUPACbenzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCC(N(C)C(=O)OCc4ccccc4)C3)c2)c1
InChIInChI=1S/C27H27BrClN3O5S/c1-18-8-10-23(28)25(14-18)30-38(35,36)21-9-11-24(29)22(15-21)26(33)32-13-12-20(16-32)31(2)27(34)37-17-19-6-4-3-5-7-19/h3-11,14-15,20,30H,12-13,16-17H2,1-2H3
InChIKeySKYJAABAGGNKIE-UHFFFAOYSA-N
MW620.95 g/mol
LogP5.69
Rot. Bonds7

About benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate

benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 166354556) has the molecular formula C27H27BrClN3O5S and a molecular weight of 620.95 g/mol. Its IUPAC name is benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID166354556
Molecular FormulaC27H27BrClN3O5S
Molecular Weight620.95 g/mol
Exact Mass619.05
IUPAC Namebenzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCC(N(C)C(=O)OCc4ccccc4)C3)c2)c1
InChIInChI=1S/C27H27BrClN3O5S/c1-18-8-10-23(28)25(14-18)30-38(35,36)21-9-11-24(29)22(15-21)26(33)32-13-12-20(16-32)31(2)27(34)37-17-19-6-4-3-5-7-19/h3-11,14-15,20,30H,12-13,16-17H2,1-2H3
InChIKeySKYJAABAGGNKIE-UHFFFAOYSA-N
XLogP5.69
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.95
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate
CID 166354431
N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 166352066
N-(2-bromo-5-methylphenyl)-4-chloro-3-[4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 166346141
[(2R)-oxolan-2-yl]methyl 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
CID 25331653
N-(2-bromo-5-methylphenyl)-4-chloro-3-(6-methoxy-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 166352786
3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 86878824
5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide
CID 30601811
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
benzyl (3R)-3-[aminocarbamothioyl(methyl)amino]pyrrolidine-1-carboxylate
CID 58202128
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
CID 98393705
N-(2-amino-5-methylphenyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106605096

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 166354556) is benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate is Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCC(N(C)C(=O)OCc4ccccc4)C3)c2)c1.
What is the InChIKey of benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is SKYJAABAGGNKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN3O5S/c1-18-8-10-23(28)25(14-18)30-38(35,36)21-9-11-24(29)22(15-21)26(33)32-13-12-20(16-32)31(2)27(34)37-17-19-6-4-3-5-7-19/h3-11,14-15,20,30H,12-13,16-17H2,1-2H3.
What are the key properties of benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate?
benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 620.95 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 166354556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).