benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate

C28H29BrClN3O5S — CID 166354431

IUPACbenzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CC(C)N(C(=O)OCc4ccccc4)C(C)C3)c2)c1
InChIInChI=1S/C28H29BrClN3O5S/c1-18-9-11-24(29)26(13-18)31-39(36,37)22-10-12-25(30)23(14-22)27(34)32-15-19(2)33(20(3)16-32)28(35)38-17-21-7-5-4-6-8-21/h4-14,19-20,31H,15-17H2,1-3H3
InChIKeyVIXGKDHPVLQRMZ-UHFFFAOYSA-N
MW634.98 g/mol
LogP6.08
Rot. Bonds6

About benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate

benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 166354431) has the molecular formula C28H29BrClN3O5S and a molecular weight of 634.98 g/mol. Its IUPAC name is benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID166354431
Molecular FormulaC28H29BrClN3O5S
Molecular Weight634.98 g/mol
Exact Mass633.07
IUPAC Namebenzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CC(C)N(C(=O)OCc4ccccc4)C(C)C3)c2)c1
InChIInChI=1S/C28H29BrClN3O5S/c1-18-9-11-24(29)26(13-18)31-39(36,37)22-10-12-25(30)23(14-22)27(34)32-15-19(2)33(20(3)16-32)28(35)38-17-21-7-5-4-6-8-21/h4-14,19-20,31H,15-17H2,1-3H3
InChIKeyVIXGKDHPVLQRMZ-UHFFFAOYSA-N
XLogP6.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.98
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 166354556
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
5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chloro-N-prop-2-ynylbenzamide
CID 30601811
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
(3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide
CID 51957507
N-(2-amino-5-methylphenyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106605096
4-amino-3-bromo-N-(2-bromo-5-methylphenyl)benzenesulfonamide
CID 82761297
3,4-dichloro-N-[2-(3-methylpyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 86878824
N-benzyl-3-(2,6-dimethylmorpholine-4-carbonyl)-4-methylbenzenesulfonamide
CID 42997440

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate (CID 166354431) is benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate is Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CC(C)N(C(=O)OCc4ccccc4)C(C)C3)c2)c1.
What is the InChIKey of benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is VIXGKDHPVLQRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN3O5S/c1-18-9-11-24(29)26(13-18)31-39(36,37)22-10-12-25(30)23(14-22)27(34)32-15-19(2)33(20(3)16-32)28(35)38-17-21-7-5-4-6-8-21/h4-14,19-20,31H,15-17H2,1-3H3.
What are the key properties of benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate?
benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 634.98 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 166354431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).