N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C19H16ClF6NO4S — CID 122622702

IUPACN-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C19H16ClF6NO4S/c1-2-32(30,31)13-6-3-11(4-7-13)9-16(28)27-12-5-8-14(15(20)10-12)17(29,18(21,22)23)19(24,25)26/h3-8,10,29H,2,9H2,1H3,(H,27,28)
InChIKeyYYVCZGCJMCFAII-UHFFFAOYSA-N
MW503.85 g/mol
LogP4.63
Rot. Bonds6

About N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 122622702) has the molecular formula C19H16ClF6NO4S and a molecular weight of 503.85 g/mol. Its IUPAC name is N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID122622702
Molecular FormulaC19H16ClF6NO4S
Molecular Weight503.85 g/mol
Exact Mass503.04
IUPAC NameN-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C19H16ClF6NO4S/c1-2-32(30,31)13-6-3-11(4-7-13)9-16(28)27-12-5-8-14(15(20)10-12)17(29,18(21,22)23)19(24,25)26/h3-8,10,29H,2,9H2,1H3,(H,27,28)
InChIKeyYYVCZGCJMCFAII-UHFFFAOYSA-N
XLogP4.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.85
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[4-(cyclopropylmethylsulfonyl)phenyl]acetamide
CID 122627317
N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
N-[4-[2-(2-chloro-4-fluorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456138
N-(4-chloro-3-pyridin-4-ylphenyl)-2-(4-ethylsulfonylphenyl)acetamide
CID 71285892
2-[4-(cyclopropylsulfamoyl)phenyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methylphenyl]acetamide
CID 122622704
2-(4-ethylsulfonylphenyl)-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
CID 118144406
N-[3-chloro-4-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71286169
N-[4-[2-(2,4-difluorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 118456129
2-(3-chlorophenyl)-N-(4-ethylsulfonylphenyl)acetamide
CID 110778659
N-(3-chloro-4-methylphenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771339
N-[3-chloro-4-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 142578807
N-[4-(2-butoxyphenyl)-3-chlorophenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71289987

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 122622702) is N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is YYVCZGCJMCFAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6NO4S/c1-2-32(30,31)13-6-3-11(4-7-13)9-16(28)27-12-5-8-14(15(20)10-12)17(29,18(21,22)23)19(24,25)26/h3-8,10,29H,2,9H2,1H3,(H,27,28).
What are the key properties of N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 503.85 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 122622702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).