4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid

C16H16BrNO5S — CID 16645073

IUPAC4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid
SMILESCCCOc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc1Br
InChIInChI=1S/C16H16BrNO5S/c1-2-9-23-15-10-13(7-8-14(15)17)24(21,22)18-12-5-3-11(4-6-12)16(19)20/h3-8,10,18H,2,9H2,1H3,(H,19,20)
InChIKeyOFOYKAQTZIHFKT-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.74
Rot. Bonds7

About 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid

4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 16645073) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid
PubChem CID16645073
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Name4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid
SMILESCCCOc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc1Br
InChIInChI=1S/C16H16BrNO5S/c1-2-9-23-15-10-13(7-8-14(15)17)24(21,22)18-12-5-3-11(4-6-12)16(19)20/h3-8,10,18H,2,9H2,1H3,(H,19,20)
InChIKeyOFOYKAQTZIHFKT-UHFFFAOYSA-N
XLogP3.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[4-(phenylsulfamoyl)phenyl]-4-propoxybenzamide
CID 17342662
4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
4-[(4-chloro-3-methoxyphenyl)sulfonylamino]benzoic acid
CID 39845027
4-bromo-3-propoxybenzenesulfonyl chloride
CID 50876046
4-bromo-N-(2-methylcyclohexyl)-3-propoxybenzenesulfonamide
CID 16645075
4-[(4-bromo-3-fluorophenyl)sulfamoyl]benzoic acid
CID 65436899
4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid
CID 71671368
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide
CID 91758593
3-cyano-N-(4-fluorophenyl)-4-propoxybenzenesulfonamide
CID 171134204
4-bromo-N,N-bis(2-hydroxyethyl)-3-propoxybenzenesulfonamide
CID 50876357

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid (CID 16645073) is 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid is CCCOc1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)ccc1Br.
What is the InChIKey of 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is OFOYKAQTZIHFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-2-9-23-15-10-13(7-8-14(15)17)24(21,22)18-12-5-3-11(4-6-12)16(19)20/h3-8,10,18H,2,9H2,1H3,(H,19,20).
What are the key properties of 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid?
4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 414.28 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-propoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 16645073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).