4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol

C22H25ClF3NO4S — CID 155991428

IUPAC4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol
SMILESCc1cc(OCC2(O)CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc(C)c1Cl
InChIInChI=1S/C22H25ClF3NO4S/c1-15-11-18(12-16(2)20(15)23)31-14-21(28)7-4-9-27(10-8-21)32(29,30)19-6-3-5-17(13-19)22(24,25)26/h3,5-6,11-13,28H,4,7-10,14H2,1-2H3
InChIKeyDLCMUIHJAYNKNN-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.96
Rot. Bonds5

About 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol (PubChem CID 155991428) has the molecular formula C22H25ClF3NO4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol
PubChem CID155991428
Molecular FormulaC22H25ClF3NO4S
Molecular Weight491.96 g/mol
Exact Mass491.11
IUPAC Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol
SMILESCc1cc(OCC2(O)CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc(C)c1Cl
InChIInChI=1S/C22H25ClF3NO4S/c1-15-11-18(12-16(2)20(15)23)31-14-21(28)7-4-9-27(10-8-21)32(29,30)19-6-3-5-17(13-19)22(24,25)26/h3,5-6,11-13,28H,4,7-10,14H2,1-2H3
InChIKeyDLCMUIHJAYNKNN-UHFFFAOYSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol
CID 155991425
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
CID 110080804
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959137
1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol
CID 155991213
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080855
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962199
N-benzyl-N-methyl-2-[(3S)-3-(phenoxymethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 124952996
1-(3-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3282411
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 155991344
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol?
The IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol (CID 155991428) is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol is Cc1cc(OCC2(O)CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc(C)c1Cl.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol?
The InChIKey is DLCMUIHJAYNKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3NO4S/c1-15-11-18(12-16(2)20(15)23)31-14-21(28)7-4-9-27(10-8-21)32(29,30)19-6-3-5-17(13-19)22(24,25)26/h3,5-6,11-13,28H,4,7-10,14H2,1-2H3.
What are the key properties of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol?
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol has a molecular weight of 491.96 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol is sourced from PubChem (CID 155991428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).