3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C20H21ClF2N2O4S — CID 55772570

IUPAC3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCOc1ccc(F)cc1Cl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21ClF2N2O4S/c21-18-14-16(23)4-7-19(18)29-13-8-20(26)24-9-1-10-25(12-11-24)30(27,28)17-5-2-15(22)3-6-17/h2-7,14H,1,8-13H2
InChIKeyWPVQARAYLGDJKZ-UHFFFAOYSA-N
MW458.91 g/mol
LogP3.31
Rot. Bonds6

About 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55772570) has the molecular formula C20H21ClF2N2O4S and a molecular weight of 458.91 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID55772570
Molecular FormulaC20H21ClF2N2O4S
Molecular Weight458.91 g/mol
Exact Mass458.09
IUPAC Name3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCOc1ccc(F)cc1Cl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21ClF2N2O4S/c21-18-14-16(23)4-7-19(18)29-13-8-20(26)24-9-1-10-25(12-11-24)30(27,28)17-5-2-15(22)3-6-17/h2-7,14H,1,8-13H2
InChIKeyWPVQARAYLGDJKZ-UHFFFAOYSA-N
XLogP3.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
2-(5-chloro-2-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 24552289
3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55774343
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 38838607
4-[4-[5-(2-chloro-4-fluorophenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]sulfonylbenzoic acid
CID 175467208
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9496035
3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 95335573
3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
CID 166254986
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 55772570) is 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is O=C(CCOc1ccc(F)cc1Cl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WPVQARAYLGDJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O4S/c21-18-14-16(23)4-7-19(18)29-13-8-20(26)24-9-1-10-25(12-11-24)30(27,28)17-5-2-15(22)3-6-17/h2-7,14H,1,8-13H2.
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 458.91 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55772570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).