3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid

C10H13BrN2O4S — CID 62272961

IUPAC3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
SMILESNCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H13BrN2O4S/c11-8-3-2-7(10(14)15)6-9(8)18(16,17)13-5-1-4-12/h2-3,6,13H,1,4-5,12H2,(H,14,15)
InChIKeyIRXQYZXTJOLVGT-UHFFFAOYSA-N
MW337.20 g/mol
LogP0.77
Rot. Bonds6

About 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid

3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid (PubChem CID 62272961) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid.

Molecular Properties

Compound Name3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
PubChem CID62272961
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
SMILESNCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C10H13BrN2O4S/c11-8-3-2-7(10(14)15)6-9(8)18(16,17)13-5-1-4-12/h2-3,6,13H,1,4-5,12H2,(H,14,15)
InChIKeyIRXQYZXTJOLVGT-UHFFFAOYSA-N
XLogP0.77
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 28830112
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid
CID 61463139
4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
CID 106168036
4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 66006224
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656137
3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83201896

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid?
The IUPAC name of 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid (CID 62272961) is 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid.
What is the SMILES notation for 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid?
The canonical SMILES for 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid is NCCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid?
The InChIKey is IRXQYZXTJOLVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c11-8-3-2-7(10(14)15)6-9(8)18(16,17)13-5-1-4-12/h2-3,6,13H,1,4-5,12H2,(H,14,15).
What are the key properties of 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid?
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid has a molecular weight of 337.20 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid is sourced from PubChem (CID 62272961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).