5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid

C12H16ClNO5S — CID 82890604

IUPAC5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NOCC(C)C
InChIInChI=1S/C12H16ClNO5S/c1-7(2)6-19-14-20(17,18)11-5-9(13)4-10(8(11)3)12(15)16/h4-5,7,14H,6H2,1-3H3,(H,15,16)
InChIKeyREEMMZBDARUTIM-UHFFFAOYSA-N
MW321.78 g/mol
LogP2.21
Rot. Bonds6

About 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid

5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid (PubChem CID 82890604) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
PubChem CID82890604
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NOCC(C)C
InChIInChI=1S/C12H16ClNO5S/c1-7(2)6-19-14-20(17,18)11-5-9(13)4-10(8(11)3)12(15)16/h4-5,7,14H,6H2,1-3H3,(H,15,16)
InChIKeyREEMMZBDARUTIM-UHFFFAOYSA-N
XLogP2.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid
CID 82706185
2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
CID 64973993
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031
5-chloro-2-methyl-3-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 82874958
5-chloro-3-(hex-1-yn-3-ylsulfamoyl)-2-methylbenzoic acid
CID 106224311
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890756
3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82890696
5-chloro-2-methyl-3-(1-morpholin-4-ylpropan-2-ylsulfamoyl)benzoic acid
CID 136531093
5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 82875153
5-chloro-2-methyl-3-(1H-pyrazol-4-ylsulfamoyl)benzoic acid
CID 82890326
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
3-methyl-5-(2-methylpropoxysulfamoyl)thiophene-2-carboxylic acid
CID 82706091

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid (CID 82890604) is 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NOCC(C)C.
What is the InChIKey of 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid?
The InChIKey is REEMMZBDARUTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-7(2)6-19-14-20(17,18)11-5-9(13)4-10(8(11)3)12(15)16/h4-5,7,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid?
5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid has a molecular weight of 321.78 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid is sourced from PubChem (CID 82890604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).