4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid

C12H14ClNO5S — CID 63296325

IUPAC4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCC(O)C2CC2)c1
InChIInChI=1S/C12H14ClNO5S/c13-9-4-3-8(12(16)17)5-11(9)20(18,19)14-6-10(15)7-1-2-7/h3-5,7,10,14-15H,1-2,6H2,(H,16,17)
InChIKeySTWTWRXHXXQNRH-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.09
Rot. Bonds6

About 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid

4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid (PubChem CID 63296325) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
PubChem CID63296325
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCC(O)C2CC2)c1
InChIInChI=1S/C12H14ClNO5S/c13-9-4-3-8(12(16)17)5-11(9)20(18,19)14-6-10(15)7-1-2-7/h3-5,7,10,14-15H,1-2,6H2,(H,16,17)
InChIKeySTWTWRXHXXQNRH-UHFFFAOYSA-N
XLogP1.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-chlorobenzoic acid
CID 106168195
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
4-chloro-3-(thian-2-ylmethylsulfamoyl)benzoic acid
CID 80595320
4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid
CID 107411393
4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214151
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
CID 62665661
4-chloro-3-[(1-oxothian-4-yl)sulfamoyl]benzoic acid
CID 104655249
N-(2-cyclopropyl-2-hydroxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 63298637
2,4-dichloro-N-(2-cyclohexyl-2-hydroxyethyl)-5-methylbenzenesulfonamide
CID 90498903
4-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 63296235
4-amino-2,6-dichloro-N-(2-cyclopropyl-2-hydroxyethyl)benzenesulfonamide
CID 63294574

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid (CID 63296325) is 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)NCC(O)C2CC2)c1.
What is the InChIKey of 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid?
The InChIKey is STWTWRXHXXQNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c13-9-4-3-8(12(16)17)5-11(9)20(18,19)14-6-10(15)7-1-2-7/h3-5,7,10,14-15H,1-2,6H2,(H,16,17).
What are the key properties of 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid?
4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 63296325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).