(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C15H21FN2O4S — CID 110809897

IUPAC(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C15H21FN2O4S/c1-3-22-14-6-5-12(11-13(14)16)15(19)17-7-4-8-18(10-9-17)23(2,20)21/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyIHRPGQVJIPTECG-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.33
Rot. Bonds4

About (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110809897) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110809897
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C15H21FN2O4S/c1-3-22-14-6-5-12(11-13(14)16)15(19)17-7-4-8-18(10-9-17)23(2,20)21/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyIHRPGQVJIPTECG-UHFFFAOYSA-N
XLogP1.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806481
1-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110807635
cyclopentyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807508
cyclobutyl-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]methanone
CID 110803776
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195
4-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810353
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one
CID 77085377
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815288

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110809897) is (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is CCOc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1F.
What is the InChIKey of (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is IHRPGQVJIPTECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-3-22-14-6-5-12(11-13(14)16)15(19)17-7-4-8-18(10-9-17)23(2,20)21/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 344.41 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 (4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110809897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).