1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane

C17H17Cl2FN2O4S2 — CID 26544769

IUPAC1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H17Cl2FN2O4S2/c18-13-10-14(19)12-17(11-13)28(25,26)22-7-1-6-21(8-9-22)27(23,24)16-4-2-15(20)3-5-16/h2-5,10-12H,1,6-9H2
InChIKeyWTAJHZUYTXYSMW-UHFFFAOYSA-N
MW467.37 g/mol
LogP3.22
Rot. Bonds4

About 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane

1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane (PubChem CID 26544769) has the molecular formula C17H17Cl2FN2O4S2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
PubChem CID26544769
Molecular FormulaC17H17Cl2FN2O4S2
Molecular Weight467.37 g/mol
Exact Mass466.00
IUPAC Name1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H17Cl2FN2O4S2/c18-13-10-14(19)12-17(11-13)28(25,26)22-7-1-6-21(8-9-22)27(23,24)16-4-2-15(20)3-5-16/h2-5,10-12H,1,6-9H2
InChIKeyWTAJHZUYTXYSMW-UHFFFAOYSA-N
XLogP3.22
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.22
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-(3,5-dichlorophenyl)sulfonyl-4-(2,4-difluorophenyl)piperazine
CID 3816055
1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 52588474
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
1-[4-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3752352
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589924
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 110799587
1-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 55832725

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane (CID 26544769) is 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane is O=S(=O)(c1ccc(F)cc1)N1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
The InChIKey is WTAJHZUYTXYSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2O4S2/c18-13-10-14(19)12-17(11-13)28(25,26)22-7-1-6-21(8-9-22)27(23,24)16-4-2-15(20)3-5-16/h2-5,10-12H,1,6-9H2.
What are the key properties of 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane has a molecular weight of 467.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 26544769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).