1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane

C17H17F3N2O4S2 — CID 38257109

IUPAC1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H17F3N2O4S2/c18-13-2-5-15(6-3-13)27(23,24)21-8-1-9-22(11-10-21)28(25,26)17-12-14(19)4-7-16(17)20/h2-7,12H,1,8-11H2
InChIKeyKHZRCPSEWBKNFZ-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.19
Rot. Bonds4

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

1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane (PubChem CID 38257109) has the molecular formula C17H17F3N2O4S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
PubChem CID38257109
Molecular FormulaC17H17F3N2O4S2
Molecular Weight434.46 g/mol
Exact Mass434.06
IUPAC Name1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H17F3N2O4S2/c18-13-2-5-15(6-3-13)27(23,24)21-8-1-9-22(11-10-21)28(25,26)17-12-14(19)4-7-16(17)20/h2-7,12H,1,8-11H2
InChIKeyKHZRCPSEWBKNFZ-UHFFFAOYSA-N
XLogP2.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-5-methylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane
CID 52588474
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
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-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 71808840
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810580
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212660
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
N-tert-butyl-2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843472

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane (CID 38257109) is 1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane is O=S(=O)(c1ccc(F)cc1)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
The InChIKey is KHZRCPSEWBKNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S2/c18-13-2-5-15(6-3-13)27(23,24)21-8-1-9-22(11-10-21)28(25,26)17-12-14(19)4-7-16(17)20/h2-7,12H,1,8-11H2.
What are the key properties of 1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane?
1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane has a molecular weight of 434.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 38257109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).