4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid

C12H17BrN2O4S — CID 60748830

IUPAC4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
SMILESCC(CNS(=O)(=O)c1cc(C(=O)O)ccc1Br)N(C)C
InChIInChI=1S/C12H17BrN2O4S/c1-8(15(2)3)7-14-20(18,19)11-6-9(12(16)17)4-5-10(11)13/h4-6,8,14H,7H2,1-3H3,(H,16,17)
InChIKeyMCFAOQRVZKUNEY-UHFFFAOYSA-N
MW365.25 g/mol
LogP1.38
Rot. Bonds6

About 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid

4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid (PubChem CID 60748830) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
PubChem CID60748830
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
SMILESCC(CNS(=O)(=O)c1cc(C(=O)O)ccc1Br)N(C)C
InChIInChI=1S/C12H17BrN2O4S/c1-8(15(2)3)7-14-20(18,19)11-6-9(12(16)17)4-5-10(11)13/h4-6,8,14H,7H2,1-3H3,(H,16,17)
InChIKeyMCFAOQRVZKUNEY-UHFFFAOYSA-N
XLogP1.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656137
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
CID 80708425
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720675
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-amino-2-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 102931085
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid (CID 60748830) is 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid is CC(CNS(=O)(=O)c1cc(C(=O)O)ccc1Br)N(C)C.
What is the InChIKey of 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid?
The InChIKey is MCFAOQRVZKUNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-8(15(2)3)7-14-20(18,19)11-6-9(12(16)17)4-5-10(11)13/h4-6,8,14H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid?
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid has a molecular weight of 365.25 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid is sourced from PubChem (CID 60748830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).