(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

C16H23FN2O4S — CID 110810213

IUPAC(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2cc(F)ccc2OC)CC1
InChIInChI=1S/C16H23FN2O4S/c1-3-11-24(21,22)19-8-4-7-18(9-10-19)16(20)14-12-13(17)5-6-15(14)23-2/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyOCRPVWWUYXMWGV-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.72
Rot. Bonds5

About (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone

(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110810213) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110810213
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCCN(C(=O)c2cc(F)ccc2OC)CC1
InChIInChI=1S/C16H23FN2O4S/c1-3-11-24(21,22)19-8-4-7-18(9-10-19)16(20)14-12-13(17)5-6-15(14)23-2/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyOCRPVWWUYXMWGV-UHFFFAOYSA-N
XLogP1.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
(2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810052
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806210
(5-fluoro-2-methoxyphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31305536
cyclopentyl-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807483
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
cyclobutyl-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110803736
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
CID 110798349
4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810350

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110810213) is (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is CCCS(=O)(=O)N1CCCN(C(=O)c2cc(F)ccc2OC)CC1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is OCRPVWWUYXMWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-3-11-24(21,22)19-8-4-7-18(9-10-19)16(20)14-12-13(17)5-6-15(14)23-2/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone?
(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 358.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110810213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).