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

C22H28ClNO5S — CID 155991425

IUPAC4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol
SMILESCOc1ccc(S(=O)(=O)N2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1
InChIInChI=1S/C22H28ClNO5S/c1-16-13-19(14-17(2)21(16)23)29-15-22(25)9-4-11-24(12-10-22)30(26,27)20-7-5-18(28-3)6-8-20/h5-8,13-14,25H,4,9-12,15H2,1-3H3
InChIKeyAWMVFUDVSCUYTL-UHFFFAOYSA-N
MW453.99 g/mol
LogP3.95
Rot. Bonds6

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

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol (PubChem CID 155991425) has the molecular formula C22H28ClNO5S and a molecular weight of 453.99 g/mol. Its IUPAC name is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol.

Molecular Properties

Compound Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol
PubChem CID155991425
Molecular FormulaC22H28ClNO5S
Molecular Weight453.99 g/mol
Exact Mass453.14
IUPAC Name4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol
SMILESCOc1ccc(S(=O)(=O)N2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1
InChIInChI=1S/C22H28ClNO5S/c1-16-13-19(14-17(2)21(16)23)29-15-22(25)9-4-11-24(12-10-22)30(26,27)20-7-5-18(28-3)6-8-20/h5-8,13-14,25H,4,9-12,15H2,1-3H3
InChIKeyAWMVFUDVSCUYTL-UHFFFAOYSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol 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

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol
CID 155991428
1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol
CID 155991213
1-(4-methoxyphenyl)sulfonyl-4-phenylazepan-4-ol
CID 25192455
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1250198
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108560767
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838
2-[(3R)-1-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125000131
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 155991316
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 155991377
2-(4-chloro-3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543964
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155991278

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol?
The IUPAC name of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol (CID 155991425) is 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol.
What is the SMILES notation for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol?
The canonical SMILES for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol is COc1ccc(S(=O)(=O)N2CCCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1.
What is the InChIKey of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol?
The InChIKey is AWMVFUDVSCUYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO5S/c1-16-13-19(14-17(2)21(16)23)29-15-22(25)9-4-11-24(12-10-22)30(26,27)20-7-5-18(28-3)6-8-20/h5-8,13-14,25H,4,9-12,15H2,1-3H3.
What are the key properties of 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol?
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol has a molecular weight of 453.99 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol is sourced from PubChem (CID 155991425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).