4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid

C11H14ClNO4S — CID 43271122

IUPAC4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H14ClNO4S/c1-3-6-13(2)18(16,17)10-7-8(11(14)15)4-5-9(10)12/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyUBTVEMOGWBLZAC-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.07
Rot. Bonds5

About 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid

4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid (PubChem CID 43271122) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
PubChem CID43271122
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
SMILESCCCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H14ClNO4S/c1-3-6-13(2)18(16,17)10-7-8(11(14)15)4-5-9(10)12/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyUBTVEMOGWBLZAC-UHFFFAOYSA-N
XLogP2.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263286
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid
CID 158708751
4-chloro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238130
4-chloro-3-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
CID 7470552
4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656563
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827
4-chloro-3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140948
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid (CID 43271122) is 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid is CCCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid?
The InChIKey is UBTVEMOGWBLZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-3-6-13(2)18(16,17)10-7-8(11(14)15)4-5-9(10)12/h4-5,7H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid?
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid has a molecular weight of 291.76 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43271122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).