N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide

C28H29ClFNO4S — CID 118455884

IUPACN-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)c(F)c4)CCCCC3)cc2)cc1
InChIInChI=1S/C28H29ClFNO4S/c1-2-36(33,34)24-13-6-20(7-14-24)18-27(32)31-22-9-11-23(12-10-22)35-28(16-4-3-5-17-28)21-8-15-25(29)26(30)19-21/h6-15,19H,2-5,16-18H2,1H3,(H,31,32)
InChIKeyHPKYVRUFOLJONM-UHFFFAOYSA-N
MW530.06 g/mol
LogP6.69
Rot. Bonds8

About N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 118455884) has the molecular formula C28H29ClFNO4S and a molecular weight of 530.06 g/mol. Its IUPAC name is N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID118455884
Molecular FormulaC28H29ClFNO4S
Molecular Weight530.06 g/mol
Exact Mass529.15
IUPAC NameN-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)c(F)c4)CCCCC3)cc2)cc1
InChIInChI=1S/C28H29ClFNO4S/c1-2-36(33,34)24-13-6-20(7-14-24)18-27(32)31-22-9-11-23(12-10-22)35-28(16-4-3-5-17-28)21-8-15-25(29)26(30)19-21/h6-15,19H,2-5,16-18H2,1H3,(H,31,32)
InChIKeyHPKYVRUFOLJONM-UHFFFAOYSA-N
XLogP6.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.06
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(4-chloro-3-fluorophenyl)cyclopropyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456151
1-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
CID 148846135
N-[4-[1-(3,4-difluorophenyl)cyclobutyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118455928
N-[4-[4-(3,4-difluorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 144946627
1-[4-[1-(4-chloro-2-fluorophenyl)cyclopropyl]oxyphenyl]-3-(4-ethylsulfonylphenyl)propan-2-one
CID 161385146
N-[4-[2-(2-chloro-4-fluorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456138
N-[4-(1-cyanocyclopropyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118395806
N-(4-chloro-3-fluorophenyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242628
N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
N-(4-chloro-3-pyridin-4-ylphenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 71285892
2-(3-chlorophenyl)-N-(4-ethylsulfonylphenyl)acetamide
CID 110778659
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 118455884) is N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC3(c4ccc(Cl)c(F)c4)CCCCC3)cc2)cc1.
What is the InChIKey of N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is HPKYVRUFOLJONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFNO4S/c1-2-36(33,34)24-13-6-20(7-14-24)18-27(32)31-22-9-11-23(12-10-22)35-28(16-4-3-5-17-28)21-8-15-25(29)26(30)19-21/h6-15,19H,2-5,16-18H2,1H3,(H,31,32).
What are the key properties of N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 530.06 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chloro-3-fluorophenyl)cyclohexyl]oxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 118455884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).