1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol

C19H21ClFNO4S — CID 155991213

IUPAC1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCCC(O)(COc2ccc(F)cc2)CC1
InChIInChI=1S/C19H21ClFNO4S/c20-15-3-1-4-18(13-15)27(24,25)22-11-2-9-19(23,10-12-22)14-26-17-7-5-16(21)6-8-17/h1,3-8,13,23H,2,9-12,14H2
InChIKeyQPDPLDJAXZGBQW-UHFFFAOYSA-N
MW413.90 g/mol
LogP3.46
Rot. Bonds5

About 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol

1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol (PubChem CID 155991213) has the molecular formula C19H21ClFNO4S and a molecular weight of 413.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol
PubChem CID155991213
Molecular FormulaC19H21ClFNO4S
Molecular Weight413.90 g/mol
Exact Mass413.09
IUPAC Name1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCCC(O)(COc2ccc(F)cc2)CC1
InChIInChI=1S/C19H21ClFNO4S/c20-15-3-1-4-18(13-15)27(24,25)22-11-2-9-19(23,10-12-22)14-26-17-7-5-16(21)6-8-17/h1,3-8,13,23H,2,9-12,14H2
InChIKeyQPDPLDJAXZGBQW-UHFFFAOYSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-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
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125014466
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-(4-methoxyphenyl)sulfonylazepan-4-ol
CID 155991425
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27185871
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155991224
N-benzyl-2-[(3S)-3-[(4-chlorophenoxy)methyl]-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylacetamide
CID 124981344
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962199
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]acetamide
CID 125006010
2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080909
1-(3-chlorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 8757842
1-(3-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3282411
2-[(3S)-1-(4-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]acetamide
CID 124977428

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol (CID 155991213) is 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol is O=S(=O)(c1cccc(Cl)c1)N1CCCC(O)(COc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol?
The InChIKey is QPDPLDJAXZGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4S/c20-15-3-1-4-18(13-15)27(24,25)22-11-2-9-19(23,10-12-22)14-26-17-7-5-16(21)6-8-17/h1,3-8,13,23H,2,9-12,14H2.
What are the key properties of 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol?
1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol has a molecular weight of 413.90 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]azepan-4-ol is sourced from PubChem (CID 155991213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).