ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate

C14H19NO5S — CID 66005245

IUPACethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCC2CC(O)C2)cc1
InChIInChI=1S/C14H19NO5S/c1-2-20-14(17)11-3-5-13(6-4-11)21(18,19)15-9-10-7-12(16)8-10/h3-6,10,12,15-16H,2,7-9H2,1H3
InChIKeyYOUSXWXWUDBICD-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.91
Rot. Bonds6

About ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate

ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate (PubChem CID 66005245) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate
PubChem CID66005245
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Nameethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NCC2CC(O)C2)cc1
InChIInChI=1S/C14H19NO5S/c1-2-20-14(17)11-3-5-13(6-4-11)21(18,19)15-9-10-7-12(16)8-10/h3-6,10,12,15-16H,2,7-9H2,1H3
InChIKeyYOUSXWXWUDBICD-UHFFFAOYSA-N
XLogP0.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66006962
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
CID 52512736
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-[(3-methylcyclopentyl)sulfamoyl]benzoate
CID 114545305
2-[(4-ethoxycarbonylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716763
5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methylbenzoic acid
CID 66004912
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
CID 119972640
ethyl 4-(2-hydroxypentylsulfamoyl)benzoate
CID 115754497
ethyl 4-[[4-[(dimethylamino)methyl]phenyl]methylsulfamoyl]benzoate
CID 9191366
5-[(3-hydroxycyclobutyl)methylsulfamoyl]-2-methoxybenzamide
CID 66006744
ethyl 4-[2-[(2R)-oxolan-2-yl]ethylsulfamoyl]benzoate
CID 94814688
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate (CID 66005245) is ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NCC2CC(O)C2)cc1.
What is the InChIKey of ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate?
The InChIKey is YOUSXWXWUDBICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-20-14(17)11-3-5-13(6-4-11)21(18,19)15-9-10-7-12(16)8-10/h3-6,10,12,15-16H,2,7-9H2,1H3.
What are the key properties of ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate?
ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate has a molecular weight of 313.38 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate is sourced from PubChem (CID 66005245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).