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

C24H30FNO5S — CID 126479519

IUPACethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FNO5S/c1-3-31-24(27)20-8-4-18(5-9-20)16-26(17-19-6-12-22(30-2)13-7-19)32(28,29)23-14-10-21(25)11-15-23/h6-7,10-15,18,20H,3-5,8-9,16-17H2,1-2H3
InChIKeyHMFWPEAABYDPGJ-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.39
Rot. Bonds9

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

ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 126479519) has the molecular formula C24H30FNO5S and a molecular weight of 463.57 g/mol. Its IUPAC name is ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID126479519
Molecular FormulaC24H30FNO5S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Nameethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H30FNO5S/c1-3-31-24(27)20-8-4-18(5-9-20)16-26(17-19-6-12-22(30-2)13-7-19)32(28,29)23-14-10-21(25)11-15-23/h6-7,10-15,18,20H,3-5,8-9,16-17H2,1-2H3
InChIKeyHMFWPEAABYDPGJ-UHFFFAOYSA-N
XLogP4.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 46371555
sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146061418
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371558
ethyl 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 23735038
2-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexyl]-2-(4-methylphenyl)acetamide
CID 68814694
N-[4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]cyclohexyl]-N-methyl-2-phenylacetamide
CID 23582317
ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5303739
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 1168913
4-[[benzenesulfonyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 152770649
2-[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 134127150

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate (CID 126479519) is ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is HMFWPEAABYDPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO5S/c1-3-31-24(27)20-8-4-18(5-9-20)16-26(17-19-6-12-22(30-2)13-7-19)32(28,29)23-14-10-21(25)11-15-23/h6-7,10-15,18,20H,3-5,8-9,16-17H2,1-2H3.
What are the key properties of ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 126479519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).