1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane

C18H20F2N2O4S2 — CID 52588474

IUPAC1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20F2N2O4S2/c1-14-3-8-17(20)18(13-14)28(25,26)22-10-2-9-21(11-12-22)27(23,24)16-6-4-15(19)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyZGLQGUZCOJAEQW-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.36
Rot. Bonds4

About 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane

1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane (PubChem CID 52588474) has the molecular formula C18H20F2N2O4S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
PubChem CID52588474
Molecular FormulaC18H20F2N2O4S2
Molecular Weight430.50 g/mol
Exact Mass430.08
IUPAC Name1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C18H20F2N2O4S2/c1-14-3-8-17(20)18(13-14)28(25,26)22-10-2-9-21(11-12-22)27(23,24)16-6-4-15(19)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyZGLQGUZCOJAEQW-UHFFFAOYSA-N
XLogP2.36
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 38257109
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 55352164
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
1-(2,5-difluorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 17267165
1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 26544769
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 8924723
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
1-(2-fluoro-5-methylphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62535415

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane (CID 52588474) is 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane is Cc1ccc(F)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
The InChIKey is ZGLQGUZCOJAEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S2/c1-14-3-8-17(20)18(13-14)28(25,26)22-10-2-9-21(11-12-22)27(23,24)16-6-4-15(19)5-7-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane has a molecular weight of 430.50 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 52588474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).