ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate

C24H30FNO4S — CID 15998509

IUPACethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FNO4S/c1-3-30-24(27)20-10-8-19(9-11-20)16-26(17-21-7-5-4-6-18(21)2)31(28,29)23-14-12-22(25)13-15-23/h4-7,12-15,19-20H,3,8-11,16-17H2,1-2H3
InChIKeyVUWGEQOBTJTNTM-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.69
Rot. Bonds8

About ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 15998509) has the molecular formula C24H30FNO4S and a molecular weight of 447.57 g/mol. Its IUPAC name is ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID15998509
Molecular FormulaC24H30FNO4S
Molecular Weight447.57 g/mol
Exact Mass447.19
IUPAC Nameethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FNO4S/c1-3-30-24(27)20-10-8-19(9-11-20)16-26(17-21-7-5-4-6-18(21)2)31(28,29)23-14-12-22(25)13-15-23/h4-7,12-15,19-20H,3,8-11,16-17H2,1-2H3
InChIKeyVUWGEQOBTJTNTM-UHFFFAOYSA-N
XLogP4.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate (CID 15998509) is ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is VUWGEQOBTJTNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO4S/c1-3-30-24(27)20-10-8-19(9-11-20)16-26(17-21-7-5-4-6-18(21)2)31(28,29)23-14-12-22(25)13-15-23/h4-7,12-15,19-20H,3,8-11,16-17H2,1-2H3.
What are the key properties of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 447.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-fluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 15998509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).