ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate

C30H31Cl2FN2O5S — CID 46371555

IUPACethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C30H31Cl2FN2O5S/c1-2-40-30(37)22-7-3-20(4-8-22)18-35(19-21-5-9-23(31)10-6-21)41(38,39)26-15-16-28(33)27(17-26)29(36)34-25-13-11-24(32)12-14-25/h5-6,9-17,20,22H,2-4,7-8,18-19H2,1H3,(H,34,36)
InChIKeyPWPDXYNOBYGIQU-UHFFFAOYSA-N
MW621.56 g/mol
LogP6.95
Rot. Bonds10

About ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 46371555) has the molecular formula C30H31Cl2FN2O5S and a molecular weight of 621.56 g/mol. Its IUPAC name is ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID46371555
Molecular FormulaC30H31Cl2FN2O5S
Molecular Weight621.56 g/mol
Exact Mass620.13
IUPAC Nameethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C30H31Cl2FN2O5S/c1-2-40-30(37)22-7-3-20(4-8-22)18-35(19-21-5-9-23(31)10-6-21)41(38,39)26-15-16-28(33)27(17-26)29(36)34-25-13-11-24(32)12-14-25/h5-6,9-17,20,22H,2-4,7-8,18-19H2,1H3,(H,34,36)
InChIKeyPWPDXYNOBYGIQU-UHFFFAOYSA-N
XLogP6.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)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

Related Compounds

ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371558
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
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
5-[benzyl(ethyl)sulfamoyl]-N-(4-ethylphenyl)-2-fluorobenzamide
CID 5153096
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
N-(cyclopropylmethyl)-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 34825943
5-(diethylsulfamoyl)-2-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289053
4-[[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967363
4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695230
5-[benzyl(methyl)sulfamoyl]-N-(4-ethylphenyl)-2-fluorobenzamide
CID 4068448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate (CID 46371555) is ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is PWPDXYNOBYGIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN2O5S/c1-2-40-30(37)22-7-3-20(4-8-22)18-35(19-21-5-9-23(31)10-6-21)41(38,39)26-15-16-28(33)27(17-26)29(36)34-25-13-11-24(32)12-14-25/h5-6,9-17,20,22H,2-4,7-8,18-19H2,1H3,(H,34,36).
What are the key properties of ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 621.56 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 46371555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).