1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol

C20H24ClFN2O4S — CID 112799354

IUPAC1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(CC(O)COc2ccccc2Cl)CC1
InChIInChI=1S/C20H24ClFN2O4S/c21-19-4-1-2-5-20(19)28-15-17(25)14-23-10-3-11-24(13-12-23)29(26,27)18-8-6-16(22)7-9-18/h1-2,4-9,17,25H,3,10-15H2
InChIKeyGFKXWDRINHNXAQ-UHFFFAOYSA-N
MW442.94 g/mol
LogP2.62
Rot. Bonds7

About 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol

1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 112799354) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
PubChem CID112799354
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(CC(O)COc2ccccc2Cl)CC1
InChIInChI=1S/C20H24ClFN2O4S/c21-19-4-1-2-5-20(19)28-15-17(25)14-23-10-3-11-24(13-12-23)29(26,27)18-8-6-16(22)7-9-18/h1-2,4-9,17,25H,3,10-15H2
InChIKeyGFKXWDRINHNXAQ-UHFFFAOYSA-N
XLogP2.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
(2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 32972607
(2R)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 124670195
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78782687
(2R)-1-(3-bromophenoxy)-3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 6359094
1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 134018579
1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4599450
1-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 55832725
1-(2,5-dichlorophenoxy)-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 4831008
(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 2440202
(2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 98387923

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol (CID 112799354) is 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol is O=S(=O)(c1ccc(F)cc1)N1CCCN(CC(O)COc2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is GFKXWDRINHNXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S/c21-19-4-1-2-5-20(19)28-15-17(25)14-23-10-3-11-24(13-12-23)29(26,27)18-8-6-16(22)7-9-18/h1-2,4-9,17,25H,3,10-15H2.
What are the key properties of 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol?
1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 442.94 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 112799354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).