ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate

C14H25NO4S — CID 102253606

IUPACethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NS(=O)(=O)C(C)(C)C)C(C)CCC1
InChIInChI=1S/C14H25NO4S/c1-6-19-13(16)11-9-7-8-10(2)12(11)15-20(17,18)14(3,4)5/h10,15H,6-9H2,1-5H3
InChIKeyWRSMDWLCSYQVAB-UHFFFAOYSA-N
MW303.42 g/mol
LogP2.34
Rot. Bonds4

About ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate

ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate (PubChem CID 102253606) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate
PubChem CID102253606
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Nameethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NS(=O)(=O)C(C)(C)C)C(C)CCC1
InChIInChI=1S/C14H25NO4S/c1-6-19-13(16)11-9-7-8-10(2)12(11)15-20(17,18)14(3,4)5/h10,15H,6-9H2,1-5H3
InChIKeyWRSMDWLCSYQVAB-UHFFFAOYSA-N
XLogP2.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-methyl-2-[(2-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19203719
ethyl 2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 2779887
ethyl 2-iodocyclohexene-1-carboxylate
CID 11065817
ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate
CID 164900831
ethyl 2-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 15275325
ethyl 2-acetyloxy-3-(3-methylbut-2-enyl)cyclohexene-1-carboxylate
CID 11822021
ethyl 2-(4-chlorobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215166
ethyl 2-(hexylamino)cyclohexene-1-carboxylate
CID 163974883
ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
CID 92959303
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
ethyl 4-methyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215302
ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate
CID 134124647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate (CID 102253606) is ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate is CCOC(=O)C1=C(NS(=O)(=O)C(C)(C)C)C(C)CCC1.
What is the InChIKey of ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate?
The InChIKey is WRSMDWLCSYQVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-6-19-13(16)11-9-7-8-10(2)12(11)15-20(17,18)14(3,4)5/h10,15H,6-9H2,1-5H3.
What are the key properties of ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate?
ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate has a molecular weight of 303.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 102253606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).