2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate

C14H18ClNO4S — CID 106207164

IUPAC2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
SMILESCc1c(C(=O)OCCC2CCC2)cc(Cl)cc1S(N)(=O)=O
InChIInChI=1S/C14H18ClNO4S/c1-9-12(7-11(15)8-13(9)21(16,18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H2,16,18,19)
InChIKeyLMFOBXLJFGFILZ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.64
Rot. Bonds5

About 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate

2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate (PubChem CID 106207164) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
PubChem CID106207164
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
SMILESCc1c(C(=O)OCCC2CCC2)cc(Cl)cc1S(N)(=O)=O
InChIInChI=1S/C14H18ClNO4S/c1-9-12(7-11(15)8-13(9)21(16,18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H2,16,18,19)
InChIKeyLMFOBXLJFGFILZ-UHFFFAOYSA-N
XLogP2.64
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propoxyethyl 5-chloro-2-methyl-3-sulfamoylbenzoate
CID 82879650
2-cyclobutylethyl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 106207109
5-chloro-N-(cyclopropylmethyl)-2-methyl-3-sulfamoylbenzamide
CID 82890908
2-cyclopropylethyl 2,4-dimethyl-5-sulfamoylbenzoate
CID 103715072
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 106206967
2-methoxyethyl 2,5-dichloro-3-sulfamoylbenzoate
CID 65380265
5-chloro-N-cyclopropyl-2-methyl-3-sulfamoylbenzamide
CID 82891438
2-cyclobutylethyl 2-bromo-5-sulfamoylbenzoate
CID 106207160
2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
CID 106206994
2-ethoxyethyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890673
5-chloro-2-methyl-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 82878062

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate?
The IUPAC name of 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate (CID 106207164) is 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate?
The canonical SMILES for 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate is Cc1c(C(=O)OCCC2CCC2)cc(Cl)cc1S(N)(=O)=O.
What is the InChIKey of 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate?
The InChIKey is LMFOBXLJFGFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-12(7-11(15)8-13(9)21(16,18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H2,16,18,19).
What are the key properties of 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate?
2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate has a molecular weight of 331.82 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 5-chloro-2-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 106207164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).