3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid

C13H19BrN2O4S — CID 81476414

IUPAC3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
SMILESCCNCCCNS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H19BrN2O4S/c1-3-15-5-4-6-16-21(19,20)12-8-10(13(17)18)7-11(14)9(12)2/h7-8,15-16H,3-6H2,1-2H3,(H,17,18)
InChIKeyXQNCDQDCDRITNO-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.73
Rot. Bonds8

About 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid

3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid (PubChem CID 81476414) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
PubChem CID81476414
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
SMILESCCNCCCNS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H19BrN2O4S/c1-3-15-5-4-6-16-21(19,20)12-8-10(13(17)18)7-11(14)9(12)2/h7-8,15-16H,3-6H2,1-2H3,(H,17,18)
InChIKeyXQNCDQDCDRITNO-UHFFFAOYSA-N
XLogP1.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.73
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

3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
2,5-dibromo-N-[3-(ethylamino)propyl]benzenesulfonamide
CID 43606581
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
CID 81479869
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid (CID 81476414) is 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid is CCNCCCNS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid?
The InChIKey is XQNCDQDCDRITNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-3-15-5-4-6-16-21(19,20)12-8-10(13(17)18)7-11(14)9(12)2/h7-8,15-16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid?
3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid has a molecular weight of 379.28 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 81476414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).