1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one

C12H15FN2O3S — CID 30668162

IUPAC1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H15FN2O3S/c1-9-8-10(13)2-3-11(9)19(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,16)
InChIKeyMZNYSXNAMXDNAS-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.64
Rot. Bonds2

About 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one

1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 30668162) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID30668162
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H15FN2O3S/c1-9-8-10(13)2-3-11(9)19(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,16)
InChIKeyMZNYSXNAMXDNAS-UHFFFAOYSA-N
XLogP0.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 30668162) is 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1cc(F)ccc1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is MZNYSXNAMXDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-9-8-10(13)2-3-11(9)19(17,18)15-6-4-12(16)14-5-7-15/h2-3,8H,4-7H2,1H3,(H,14,16).
What are the key properties of 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one?
1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 286.33 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 30668162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).