1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

C19H22ClFN2O3S — CID 134018579

IUPAC1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(CC(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H22ClFN2O3S/c20-16-4-2-15(3-5-16)19(24)14-22-10-1-11-23(13-12-22)27(25,26)18-8-6-17(21)7-9-18/h2-9,19,24H,1,10-14H2
InChIKeyMLJHDXVDWSGAPU-UHFFFAOYSA-N
MW412.91 g/mol
LogP2.91
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (PubChem CID 134018579) has the molecular formula C19H22ClFN2O3S and a molecular weight of 412.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
PubChem CID134018579
Molecular FormulaC19H22ClFN2O3S
Molecular Weight412.91 g/mol
Exact Mass412.10
IUPAC Name1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(CC(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H22ClFN2O3S/c20-16-4-2-15(3-5-16)19(24)14-22-10-1-11-23(13-12-22)27(25,26)18-8-6-17(21)7-9-18/h2-9,19,24H,1,10-14H2
InChIKeyMLJHDXVDWSGAPU-UHFFFAOYSA-N
XLogP2.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 55832725
(2R)-1-[(1R)-1-(4-chlorophenyl)ethoxy]-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 32972607
1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 112799354
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanol
CID 69054072
(1S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-(furan-2-yl)ethanol
CID 34514470
1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 26544769
1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 113074605
(1R)-1-cyclopropyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 97039248
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
(1R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248169
(1R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 2451043
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 110910508

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (CID 134018579) is 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is O=S(=O)(c1ccc(F)cc1)N1CCCN(CC(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The InChIKey is MLJHDXVDWSGAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O3S/c20-16-4-2-15(3-5-16)19(24)14-22-10-1-11-23(13-12-22)27(25,26)18-8-6-17(21)7-9-18/h2-9,19,24H,1,10-14H2.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol has a molecular weight of 412.91 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 134018579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).