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

C12H14ClNO5S — CID 107090153

IUPAC2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2CC(O)C2)cc1Cl
InChIInChI=1S/C12H14ClNO5S/c13-11-5-9(1-2-10(11)12(16)17)20(18,19)14-6-7-3-8(15)4-7/h1-2,5,7-8,14-15H,3-4,6H2,(H,16,17)
InChIKeyMCCMAZPHGZQDLP-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.09
Rot. Bonds5

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

2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid (PubChem CID 107090153) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
PubChem CID107090153
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2CC(O)C2)cc1Cl
InChIInChI=1S/C12H14ClNO5S/c13-11-5-9(1-2-10(11)12(16)17)20(18,19)14-6-7-3-8(15)4-7/h1-2,5,7-8,14-15H,3-4,6H2,(H,16,17)
InChIKeyMCCMAZPHGZQDLP-UHFFFAOYSA-N
XLogP1.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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

5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid
CID 66004912
4-[2-(carbamoylamino)ethylsulfamoyl]-2-chlorobenzoic acid
CID 107090234
3,4-difluoro-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66005031
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
N-[(3-hydroxycyclobutyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 66006309
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
4-amino-3-fluoro-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 82844731
3-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 115329563
2-chloro-4-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 107089911
2-chloro-4-(2-ethylsulfinylethylsulfamoyl)benzoic acid
CID 107090287
5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methoxybenzamide
CID 66006744

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid (CID 107090153) is 2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCC2CC(O)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid?
The InChIKey is MCCMAZPHGZQDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c13-11-5-9(1-2-10(11)12(16)17)20(18,19)14-6-7-3-8(15)4-7/h1-2,5,7-8,14-15H,3-4,6H2,(H,16,17).
What are the key properties of 2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid?
2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid has a molecular weight of 319.77 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 107090153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).