(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone

C16H23FN2O3S — CID 134704091

IUPAC(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(F)cc1C(=O)N1CCCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H23FN2O3S/c1-13-4-5-14(17)12-15(13)16(20)19-7-3-6-18(8-9-19)10-11-23(2,21)22/h4-5,12H,3,6-11H2,1-2H3
InChIKeyMVBKCLCWFJOPEK-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.33
Rot. Bonds4

About (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone

(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 134704091) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
PubChem CID134704091
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(F)cc1C(=O)N1CCCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C16H23FN2O3S/c1-13-4-5-14(17)12-15(13)16(20)19-7-3-6-18(8-9-19)10-11-23(2,21)22/h4-5,12H,3,6-11H2,1-2H3
InChIKeyMVBKCLCWFJOPEK-UHFFFAOYSA-N
XLogP1.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
[4-(2-aminoethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049798
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991528
(5-fluoro-2-methylphenyl)-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
CID 95312485
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533673
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56534050
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
(2-iodophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753470

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone (CID 134704091) is (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone is Cc1ccc(F)cc1C(=O)N1CCCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MVBKCLCWFJOPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-13-4-5-14(17)12-15(13)16(20)19-7-3-6-18(8-9-19)10-11-23(2,21)22/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone?
(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 342.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134704091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).