ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate

C23H24F3N3O5S — CID 164900831

IUPACethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2ccc(S(N)(=O)=O)cc2)C(Nc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C23H24F3N3O5S/c1-2-34-22(31)18-4-3-5-19(28-16-10-8-15(9-11-16)23(24,25)26)20(18)29-21(30)14-6-12-17(13-7-14)35(27,32)33/h6-13,19,28H,2-5H2,1H3,(H,29,30)(H2,27,32,33)
InChIKeyNENVHCYQRXWLSQ-UHFFFAOYSA-N
MW511.52 g/mol
LogP3.56
Rot. Bonds7

About ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate

ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate (PubChem CID 164900831) has the molecular formula C23H24F3N3O5S and a molecular weight of 511.52 g/mol. Its IUPAC name is ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate
PubChem CID164900831
Molecular FormulaC23H24F3N3O5S
Molecular Weight511.52 g/mol
Exact Mass511.14
IUPAC Nameethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2ccc(S(N)(=O)=O)cc2)C(Nc2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C23H24F3N3O5S/c1-2-34-22(31)18-4-3-5-19(28-16-10-8-15(9-11-16)23(24,25)26)20(18)29-21(30)14-6-12-17(13-7-14)35(27,32)33/h6-13,19,28H,2-5H2,1H3,(H,29,30)(H2,27,32,33)
InChIKeyNENVHCYQRXWLSQ-UHFFFAOYSA-N
XLogP3.56
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate (CID 164900831) is ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate is CCOC(=O)C1=C(NC(=O)c2ccc(S(N)(=O)=O)cc2)C(Nc2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate?
The InChIKey is NENVHCYQRXWLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5S/c1-2-34-22(31)18-4-3-5-19(28-16-10-8-15(9-11-16)23(24,25)26)20(18)29-21(30)14-6-12-17(13-7-14)35(27,32)33/h6-13,19,28H,2-5H2,1H3,(H,29,30)(H2,27,32,33).
What are the key properties of ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate?
ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate has a molecular weight of 511.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-sulfamoylbenzoyl)amino]-3-[4-(trifluoromethyl)anilino]cyclohexene-1-carboxylate is sourced from PubChem (CID 164900831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).