methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate

C13H16ClNO5S — CID 115754031

IUPACmethyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2(O)CCC2)c1
InChIInChI=1S/C13H16ClNO5S/c1-20-12(16)9-3-4-10(14)11(7-9)21(18,19)15-8-13(17)5-2-6-13/h3-4,7,15,17H,2,5-6,8H2,1H3
InChIKeyUDXOCKRWDYXUSL-UHFFFAOYSA-N
MW333.79 g/mol
LogP1.32
Rot. Bonds5

About methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate

methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate (PubChem CID 115754031) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate
PubChem CID115754031
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Namemethyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2(O)CCC2)c1
InChIInChI=1S/C13H16ClNO5S/c1-20-12(16)9-3-4-10(14)11(7-9)21(18,19)15-8-13(17)5-2-6-13/h3-4,7,15,17H,2,5-6,8H2,1H3
InChIKeyUDXOCKRWDYXUSL-UHFFFAOYSA-N
XLogP1.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoate
CID 65112879
2-chloro-5-cyano-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 80704617
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122738
4-fluoro-3-[(1-hydroxycyclopentyl)methylsulfamoyl]benzoic acid
CID 65105759
N-[(1-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide
CID 115753878
5-amino-2-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]benzenesulfonamide
CID 65115078
2-chloro-5-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001069
2,4-dichloro-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 103088575

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate (CID 115754031) is methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2(O)CCC2)c1.
What is the InChIKey of methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate?
The InChIKey is UDXOCKRWDYXUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-20-12(16)9-3-4-10(14)11(7-9)21(18,19)15-8-13(17)5-2-6-13/h3-4,7,15,17H,2,5-6,8H2,1H3.
What are the key properties of methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate?
methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate has a molecular weight of 333.79 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(1-hydroxycyclobutyl)methylsulfamoyl]benzoate is sourced from PubChem (CID 115754031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).