2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide

C18H21BrN2O3S2 — CID 126508116

IUPAC2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCc1ccccc1
InChIInChI=1S/C18H21BrN2O3S2/c1-2-3-9-21-18(22)14-10-17(26(20,23)24)15(19)11-16(14)25-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeySVSTVNXTRFJTAJ-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.92
Rot. Bonds8

About 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide

2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide (PubChem CID 126508116) has the molecular formula C18H21BrN2O3S2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide
PubChem CID126508116
Molecular FormulaC18H21BrN2O3S2
Molecular Weight457.42 g/mol
Exact Mass456.02
IUPAC Name2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCc1ccccc1
InChIInChI=1S/C18H21BrN2O3S2/c1-2-3-9-21-18(22)14-10-17(26(20,23)24)15(19)11-16(14)25-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeySVSTVNXTRFJTAJ-UHFFFAOYSA-N
XLogP3.92
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide 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

N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
CID 126508306
2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
CID 126509348
4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide
CID 126508968
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
2,4-dichloro-N-pentyl-5-sulfamoylbenzamide
CID 60635006
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
N-(3-methylbutyl)-2-sulfamoylbenzamide
CID 43164717
2-chloro-4-fluoro-N-pentyl-5-sulfamoylbenzamide
CID 65373631
2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
CID 65397654
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020
2-bromo-N-butyl-5-nitro-3-sulfamoylbenzamide
CID 65375952

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide?
The IUPAC name of 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide (CID 126508116) is 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide.
What is the SMILES notation for 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide?
The canonical SMILES for 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide is CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide?
The InChIKey is SVSTVNXTRFJTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S2/c1-2-3-9-21-18(22)14-10-17(26(20,23)24)15(19)11-16(14)25-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,21,22)(H2,20,23,24).
What are the key properties of 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide?
2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide has a molecular weight of 457.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).