5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid

C22H19BrClNO4S — CID 70530669

IUPAC5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(CCc2ccc(Cl)cc2)Cc2ccccc2)ccc1Br
InChIInChI=1S/C22H19BrClNO4S/c23-21-11-10-19(14-20(21)22(26)27)30(28,29)25(15-17-4-2-1-3-5-17)13-12-16-6-8-18(24)9-7-16/h1-11,14H,12-13,15H2,(H,26,27)
InChIKeyLGUZTOUIKXTUNW-UHFFFAOYSA-N
MW508.82 g/mol
LogP5.23
Rot. Bonds8

About 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid

5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid (PubChem CID 70530669) has the molecular formula C22H19BrClNO4S and a molecular weight of 508.82 g/mol. Its IUPAC name is 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid.

Molecular Properties

Compound Name5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid
PubChem CID70530669
Molecular FormulaC22H19BrClNO4S
Molecular Weight508.82 g/mol
Exact Mass506.99
IUPAC Name5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(CCc2ccc(Cl)cc2)Cc2ccccc2)ccc1Br
InChIInChI=1S/C22H19BrClNO4S/c23-21-11-10-19(14-20(21)22(26)27)30(28,29)25(15-17-4-2-1-3-5-17)13-12-16-6-8-18(24)9-7-16/h1-11,14H,12-13,15H2,(H,26,27)
InChIKeyLGUZTOUIKXTUNW-UHFFFAOYSA-N
XLogP5.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid 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

3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66978824
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
N-benzyl-2-bromo-5-(diethylsulfamoyl)-N-propan-2-ylbenzamide
CID 30099721
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 100790386
N-benzyl-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 175361860
4-[[benzenesulfonyl-[(3-bromo-4-carboxyphenyl)methyl]amino]methyl]-2-bromobenzoic acid
CID 11599568
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
N-benzyl-N-[3-(3,5-dichlorophenyl)propyl]benzenesulfonamide
CID 57088332
4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 66978830
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid?
The IUPAC name of 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid (CID 70530669) is 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid.
What is the SMILES notation for 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid?
The canonical SMILES for 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid is O=C(O)c1cc(S(=O)(=O)N(CCc2ccc(Cl)cc2)Cc2ccccc2)ccc1Br.
What is the InChIKey of 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid?
The InChIKey is LGUZTOUIKXTUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClNO4S/c23-21-11-10-19(14-20(21)22(26)27)30(28,29)25(15-17-4-2-1-3-5-17)13-12-16-6-8-18(24)9-7-16/h1-11,14H,12-13,15H2,(H,26,27).
What are the key properties of 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid?
5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid has a molecular weight of 508.82 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-[2-(4-chlorophenyl)ethyl]sulfamoyl]-2-bromobenzoic acid is sourced from PubChem (CID 70530669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).