2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid

C13H16ClNO5S — CID 107090178

IUPAC2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid
SMILESCC1(CNS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)CCCO1
InChIInChI=1S/C13H16ClNO5S/c1-13(5-2-6-20-13)8-15-21(18,19)9-3-4-10(12(16)17)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyVGGIFEGYWLOEAO-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.89
Rot. Bonds5

About 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid

2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid (PubChem CID 107090178) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid
PubChem CID107090178
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid
SMILESCC1(CNS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)CCCO1
InChIInChI=1S/C13H16ClNO5S/c1-13(5-2-6-20-13)8-15-21(18,19)9-3-4-10(12(16)17)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyVGGIFEGYWLOEAO-UHFFFAOYSA-N
XLogP1.89
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 106546478
2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid
CID 107090177
2-chloro-4-[methyl-[(2-methyloxolan-2-yl)methyl]sulfamoyl]benzoic acid
CID 166289175
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]-2-chlorobenzoate
CID 119043375
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
3-amino-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzamide
CID 81457835
4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
CID 107090234
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid (CID 107090178) is 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid is CC1(CNS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)CCCO1.
What is the InChIKey of 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid?
The InChIKey is VGGIFEGYWLOEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-13(5-2-6-20-13)8-15-21(18,19)9-3-4-10(12(16)17)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid?
2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid has a molecular weight of 333.79 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 107090178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).