ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate

C23H25NO6S — CID 102211483

IUPACethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)CCCC1
InChIInChI=1S/C23H25NO6S/c1-3-29-23(26)20-6-4-5-7-21(20)24-22(25)17-10-12-18(13-11-17)30-31(27,28)19-14-8-16(2)9-15-19/h8-15H,3-7H2,1-2H3,(H,24,25)
InChIKeyWHJCZSWKWGQMEM-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.88
Rot. Bonds7

About ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate

ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate (PubChem CID 102211483) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate
PubChem CID102211483
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Nameethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)CCCC1
InChIInChI=1S/C23H25NO6S/c1-3-29-23(26)20-6-4-5-7-21(20)24-22(25)17-10-12-18(13-11-17)30-31(27,28)19-14-8-16(2)9-15-19/h8-15H,3-7H2,1-2H3,(H,24,25)
InChIKeyWHJCZSWKWGQMEM-UHFFFAOYSA-N
XLogP3.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
CID 71499745
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
CID 156630507
[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 91972467
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate (CID 102211483) is ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate is CCOC(=O)C1=C(NC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)CCCC1.
What is the InChIKey of ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate?
The InChIKey is WHJCZSWKWGQMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-3-29-23(26)20-6-4-5-7-21(20)24-22(25)17-10-12-18(13-11-17)30-31(27,28)19-14-8-16(2)9-15-19/h8-15H,3-7H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate?
ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-methylphenyl)sulfonyloxybenzoyl]amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 102211483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).