ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate

C16H23NO4S — CID 4800529

IUPACethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1
InChIInChI=1S/C16H23NO4S/c1-3-21-16(18)13-6-10-15(11-7-13)22(19,20)17-14-8-4-12(2)5-9-14/h6-7,10-12,14,17H,3-5,8-9H2,1-2H3
InChIKeyZVQJXGSHJGMQME-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.72
Rot. Bonds5

About ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate

ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate (PubChem CID 4800529) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate
PubChem CID4800529
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nameethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1
InChIInChI=1S/C16H23NO4S/c1-3-21-16(18)13-6-10-15(11-7-13)22(19,20)17-14-8-4-12(2)5-9-14/h6-7,10-12,14,17H,3-5,8-9H2,1-2H3
InChIKeyZVQJXGSHJGMQME-UHFFFAOYSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate (CID 4800529) is ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1.
What is the InChIKey of ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate?
The InChIKey is ZVQJXGSHJGMQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-3-21-16(18)13-6-10-15(11-7-13)22(19,20)17-14-8-4-12(2)5-9-14/h6-7,10-12,14,17H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate?
ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate has a molecular weight of 325.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate is sourced from PubChem (CID 4800529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).