2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid

C12H14ClNO5S — CID 107090177

IUPAC2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid
SMILESCC1(CNS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)COC1
InChIInChI=1S/C12H14ClNO5S/c1-12(6-19-7-12)5-14-20(17,18)8-2-3-9(11(15)16)10(13)4-8/h2-4,14H,5-7H2,1H3,(H,15,16)
InChIKeyWXFMQCWSMXIONO-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.35
Rot. Bonds5

About 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid

2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid (PubChem CID 107090177) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid
PubChem CID107090177
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid
SMILESCC1(CNS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)COC1
InChIInChI=1S/C12H14ClNO5S/c1-12(6-19-7-12)5-14-20(17,18)8-2-3-9(11(15)16)10(13)4-8/h2-4,14H,5-7H2,1H3,(H,15,16)
InChIKeyWXFMQCWSMXIONO-UHFFFAOYSA-N
XLogP1.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid
CID 107090178
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
CID 118472177
2-methyl-5-[(1-methylcyclopropyl)methylsulfamoyl]benzoic acid
CID 114099289
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
2-chloro-4-(oxetan-3-ylsulfamoyl)benzoic acid
CID 107090176
4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
CID 107090234
2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 107090153
2-chloro-4-(3-methoxypropylsulfamoyl)benzoic acid
CID 113437739
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid (CID 107090177) is 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid is CC1(CNS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)COC1.
What is the InChIKey of 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid?
The InChIKey is WXFMQCWSMXIONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-12(6-19-7-12)5-14-20(17,18)8-2-3-9(11(15)16)10(13)4-8/h2-4,14H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid?
2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-methyloxetan-3-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 107090177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).