ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate

C33H38ClFN2O5S — CID 46371558

IUPACethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3c(C)cc(C)cc3C)c2)CC1
InChIInChI=1S/C33H38ClFN2O5S/c1-5-42-33(39)26-10-6-24(7-11-26)19-37(20-25-8-12-27(34)13-9-25)43(40,41)28-14-15-30(35)29(18-28)32(38)36-31-22(3)16-21(2)17-23(31)4/h8-9,12-18,24,26H,5-7,10-11,19-20H2,1-4H3,(H,36,38)
InChIKeyXZUURHGGQIOOAM-UHFFFAOYSA-N
MW629.19 g/mol
LogP7.22
Rot. Bonds10

About ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 46371558) has the molecular formula C33H38ClFN2O5S and a molecular weight of 629.19 g/mol. Its IUPAC name is ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID46371558
Molecular FormulaC33H38ClFN2O5S
Molecular Weight629.19 g/mol
Exact Mass628.22
IUPAC Nameethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3c(C)cc(C)cc3C)c2)CC1
InChIInChI=1S/C33H38ClFN2O5S/c1-5-42-33(39)26-10-6-24(7-11-26)19-37(20-25-8-12-27(34)13-9-25)43(40,41)28-14-15-30(35)29(18-28)32(38)36-31-22(3)16-21(2)17-23(31)4/h8-9,12-18,24,26H,5-7,10-11,19-20H2,1-4H3,(H,36,38)
InChIKeyXZUURHGGQIOOAM-UHFFFAOYSA-N
XLogP7.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.19
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]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

Related Compounds

ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 46371555
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
5-(diethylsulfamoyl)-2-fluoro-N-(2,4,6-trimethylphenyl)benzamide
CID 26085905
ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371566
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 126479519
N-(cyclopropylmethyl)-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 34825943
ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
CID 21373370
ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 46371328
ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate
CID 60588940
ethyl 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 23735038
2-fluoro-5-[(4-fluorophenyl)methylsulfamoyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 5001901
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 46371558) is ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3c(C)cc(C)cc3C)c2)CC1.
What is the InChIKey of ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is XZUURHGGQIOOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClFN2O5S/c1-5-42-33(39)26-10-6-24(7-11-26)19-37(20-25-8-12-27(34)13-9-25)43(40,41)28-14-15-30(35)29(18-28)32(38)36-31-22(3)16-21(2)17-23(31)4/h8-9,12-18,24,26H,5-7,10-11,19-20H2,1-4H3,(H,36,38).
What are the key properties of ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 629.19 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 46371558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).