(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone

C19H19F3N2O3S — CID 4545352

IUPAC(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCCN(C(=O)c3c(F)cccc3F)CC2)c(F)c1
InChIInChI=1S/C19H19F3N2O3S/c1-28(26,27)13-6-7-17(16(22)12-13)23-8-3-9-24(11-10-23)19(25)18-14(20)4-2-5-15(18)21/h2,4-7,12H,3,8-11H2,1H3
InChIKeyBLTNDPFENCBBHX-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.86
Rot. Bonds3

About (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone

(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 4545352) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID4545352
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCCN(C(=O)c3c(F)cccc3F)CC2)c(F)c1
InChIInChI=1S/C19H19F3N2O3S/c1-28(26,27)13-6-7-17(16(22)12-13)23-8-3-9-24(11-10-23)19(25)18-14(20)4-2-5-15(18)21/h2,4-7,12H,3,8-11H2,1H3
InChIKeyBLTNDPFENCBBHX-UHFFFAOYSA-N
XLogP2.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
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(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
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(2,6-difluorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
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3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
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1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
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[4-[2-fluoro-4-[(E)-N-iodo-C-methylcarbonimidoyl]phenyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
CID 143289185
[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11853528
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone (CID 4545352) is (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCCN(C(=O)c3c(F)cccc3F)CC2)c(F)c1.
What is the InChIKey of (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BLTNDPFENCBBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-28(26,27)13-6-7-17(16(22)12-13)23-8-3-9-24(11-10-23)19(25)18-14(20)4-2-5-15(18)21/h2,4-7,12H,3,8-11H2,1H3.
What are the key properties of (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone?
(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 412.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 4545352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).