ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate

C31H30BrClF4N2O5S — CID 46371566

IUPACethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)CC1
InChIInChI=1S/C31H30BrClF4N2O5S/c1-2-44-30(41)21-8-6-19(7-9-21)17-39(18-20-4-3-5-23(32)14-20)45(42,43)24-11-13-27(34)25(16-24)29(40)38-28-15-22(31(35,36)37)10-12-26(28)33/h3-5,10-16,19,21H,2,6-9,17-18H2,1H3,(H,38,40)
InChIKeySRMFWOPIOCXHDI-UHFFFAOYSA-N
MW734.01 g/mol
LogP8.07
Rot. Bonds10

About ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 46371566) has the molecular formula C31H30BrClF4N2O5S and a molecular weight of 734.01 g/mol. Its IUPAC name is ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID46371566
Molecular FormulaC31H30BrClF4N2O5S
Molecular Weight734.01 g/mol
Exact Mass732.07
IUPAC Nameethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)CC1
InChIInChI=1S/C31H30BrClF4N2O5S/c1-2-44-30(41)21-8-6-19(7-9-21)17-39(18-20-4-3-5-23(32)14-20)45(42,43)24-11-13-27(34)25(16-24)29(40)38-28-15-22(31(35,36)37)10-12-26(28)33/h3-5,10-16,19,21H,2,6-9,17-18H2,1H3,(H,38,40)
InChIKeySRMFWOPIOCXHDI-UHFFFAOYSA-N
XLogP8.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.01
LogP ≤ 58.07
H-Bond Donors ≤ 51
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
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
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 126479519
ethyl 3-[(3-chloro-4-fluorophenyl)sulfonyl-(cyclopropylmethyl)amino]propanoate
CID 60588940
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 126014071
ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 8772806
4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 160646438
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
CID 123587350
4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 20967392
N-(cyclopropylmethyl)-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 34825943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 46371566) is ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)CC1.
What is the InChIKey of ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is SRMFWOPIOCXHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrClF4N2O5S/c1-2-44-30(41)21-8-6-19(7-9-21)17-39(18-20-4-3-5-23(32)14-20)45(42,43)24-11-13-27(34)25(16-24)29(40)38-28-15-22(31(35,36)37)10-12-26(28)33/h3-5,10-16,19,21H,2,6-9,17-18H2,1H3,(H,38,40).
What are the key properties of ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 734.01 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 46371566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).