[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone

C19H20F2N2O4S — CID 112823147

IUPAC[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C19H20F2N2O4S/c1-27-18-8-7-16(13-17(18)21)28(25,26)23-10-2-9-22(11-12-23)19(24)14-3-5-15(20)6-4-14/h3-8,13H,2,9-12H2,1H3
InChIKeyTUFUGPKCQOUDTL-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.51
Rot. Bonds4

About [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone

[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone (PubChem CID 112823147) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
PubChem CID112823147
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC Name[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C19H20F2N2O4S/c1-27-18-8-7-16(13-17(18)21)28(25,26)23-10-2-9-22(11-12-23)19(24)14-3-5-15(20)6-4-14/h3-8,13H,2,9-12H2,1H3
InChIKeyTUFUGPKCQOUDTL-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-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
4-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810353
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
2-(5-chloro-2-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 24552289
2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 78876772
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55825618
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
N-tert-butyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811236
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone (CID 112823147) is [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone is COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is TUFUGPKCQOUDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c1-27-18-8-7-16(13-17(18)21)28(25,26)23-10-2-9-22(11-12-23)19(24)14-3-5-15(20)6-4-14/h3-8,13H,2,9-12H2,1H3.
What are the key properties of [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)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 [4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 112823147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).