1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane

C18H20BrFN2O2S — CID 3303549

IUPAC1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H20BrFN2O2S/c19-16-5-7-18(8-6-16)25(23,24)22-10-2-9-21(11-12-22)14-15-3-1-4-17(20)13-15/h1,3-8,13H,2,9-12,14H2
InChIKeyRWUDKWPOODXSMH-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.48
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane

1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane (PubChem CID 3303549) has the molecular formula C18H20BrFN2O2S and a molecular weight of 427.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane
PubChem CID3303549
Molecular FormulaC18H20BrFN2O2S
Molecular Weight427.34 g/mol
Exact Mass426.04
IUPAC Name1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C18H20BrFN2O2S/c19-16-5-7-18(8-6-16)25(23,24)22-10-2-9-21(11-12-22)14-15-3-1-4-17(20)13-15/h1,3-8,13H,2,9-12,14H2
InChIKeyRWUDKWPOODXSMH-UHFFFAOYSA-N
XLogP3.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane (CID 3303549) is 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane is O=S(=O)(c1ccc(Br)cc1)N1CCCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
The InChIKey is RWUDKWPOODXSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O2S/c19-16-5-7-18(8-6-16)25(23,24)22-10-2-9-21(11-12-22)14-15-3-1-4-17(20)13-15/h1,3-8,13H,2,9-12,14H2.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane?
1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane has a molecular weight of 427.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3303549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).