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

C17H18Br2N2O4S — CID 154087770

IUPAC4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(NCC(Br)CBr)c1Cc1ccccc1
InChIInChI=1S/C17H18Br2N2O4S/c18-9-13(19)10-21-15-7-12(17(22)23)8-16(26(20,24)25)14(15)6-11-4-2-1-3-5-11/h1-5,7-8,13,21H,6,9-10H2,(H,22,23)(H2,20,24,25)
InChIKeyZTSPRCKXNAYWLP-UHFFFAOYSA-N
MW506.22 g/mol
LogP3.19
Rot. Bonds8

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

4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid (PubChem CID 154087770) has the molecular formula C17H18Br2N2O4S and a molecular weight of 506.22 g/mol. Its IUPAC name is 4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid
PubChem CID154087770
Molecular FormulaC17H18Br2N2O4S
Molecular Weight506.22 g/mol
Exact Mass503.94
IUPAC Name4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(NCC(Br)CBr)c1Cc1ccccc1
InChIInChI=1S/C17H18Br2N2O4S/c18-9-13(19)10-21-15-7-12(17(22)23)8-16(26(20,24)25)14(15)6-11-4-2-1-3-5-11/h1-5,7-8,13,21H,6,9-10H2,(H,22,23)(H2,20,24,25)
InChIKeyZTSPRCKXNAYWLP-UHFFFAOYSA-N
XLogP3.19
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.22
LogP ≤ 53.19
H-Bond Donors ≤ 53
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-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid
CID 21440217
4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
CID 21440164
4-benzyl-3-butyl-5-sulfamoylbenzoic acid
CID 154132980
2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
CID 57094242
2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide
CID 70573886
2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
CID 54097072
3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 154374670
cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate
CID 21440213
3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 54307656
4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
CID 66729272
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid (CID 154087770) is 4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(NCC(Br)CBr)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid?
The InChIKey is ZTSPRCKXNAYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N2O4S/c18-9-13(19)10-21-15-7-12(17(22)23)8-16(26(20,24)25)14(15)6-11-4-2-1-3-5-11/h1-5,7-8,13,21H,6,9-10H2,(H,22,23)(H2,20,24,25).
What are the key properties of 4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid?
4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid has a molecular weight of 506.22 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 154087770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).