(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C19H20F2N2O4S — CID 31117130

IUPAC(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(F)cc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20F2N2O4S/c1-27-18-8-5-15(21)13-17(18)19(24)22-9-2-10-23(12-11-22)28(25,26)16-6-3-14(20)4-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyFVEPGOIFLZQEFV-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.51
Rot. Bonds4

About (5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 31117130) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID31117130
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC Name(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(F)cc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20F2N2O4S/c1-27-18-8-5-15(21)13-17(18)19(24)22-9-2-10-23(12-11-22)28(25,26)16-6-3-14(20)4-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyFVEPGOIFLZQEFV-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-fluoro-2-methoxyphenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 31305536
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 112823147
(5-fluoro-2-methoxyphenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810213
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24552262
2-(5-chloro-2-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 24552289
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806210
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 55929141
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-fluoro-2-methoxybenzamide
CID 31118008
cyclopentyl-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807483
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 28569021

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 31117130) is (5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is COc1ccc(F)cc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is FVEPGOIFLZQEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c1-27-18-8-5-15(21)13-17(18)19(24)22-9-2-10-23(12-11-22)28(25,26)16-6-3-14(20)4-7-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 410.44 g/mol, XLogP of 2.51, 4 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-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 31117130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).