4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid

C17H17Br2NO4S2 — CID 21440217

IUPAC4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(SCC(Br)CBr)c1Cc1ccccc1
InChIInChI=1S/C17H17Br2NO4S2/c18-9-13(19)10-25-15-7-12(17(21)22)8-16(26(20,23)24)14(15)6-11-4-2-1-3-5-11/h1-5,7-8,13H,6,9-10H2,(H,21,22)(H2,20,23,24)
InChIKeyQTQLYANCMPGWKV-UHFFFAOYSA-N
MW523.27 g/mol
LogP3.87
Rot. Bonds8

About 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid

4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid (PubChem CID 21440217) has the molecular formula C17H17Br2NO4S2 and a molecular weight of 523.27 g/mol. Its IUPAC name is 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid
PubChem CID21440217
Molecular FormulaC17H17Br2NO4S2
Molecular Weight523.27 g/mol
Exact Mass520.90
IUPAC Name4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(SCC(Br)CBr)c1Cc1ccccc1
InChIInChI=1S/C17H17Br2NO4S2/c18-9-13(19)10-25-15-7-12(17(21)22)8-16(26(20,23)24)14(15)6-11-4-2-1-3-5-11/h1-5,7-8,13H,6,9-10H2,(H,21,22)(H2,20,23,24)
InChIKeyQTQLYANCMPGWKV-UHFFFAOYSA-N
XLogP3.87
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.27
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid
CID 154087770
2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide
CID 70573886
4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
CID 21440164
cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate
CID 21440213
4-benzyl-3-butyl-5-sulfamoylbenzoic acid
CID 154132980
4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 150509605
3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid
CID 3055090
2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
CID 57094242
2-benzyl-3,4-dimethylbenzenesulfonamide
CID 70397588
3-nitro-4-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 12591396
4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
CID 99977103
2-benzylbenzenesulfonamide;methane
CID 175312349

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid (CID 21440217) is 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(SCC(Br)CBr)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid?
The InChIKey is QTQLYANCMPGWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO4S2/c18-9-13(19)10-25-15-7-12(17(21)22)8-16(26(20,23)24)14(15)6-11-4-2-1-3-5-11/h1-5,7-8,13H,6,9-10H2,(H,21,22)(H2,20,23,24).
What are the key properties of 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid?
4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid has a molecular weight of 523.27 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21440217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).