1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one

C13H17FN2O3S — CID 107327121

IUPAC1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H17FN2O3S/c1-9-7-11(14)8-10(2)13(9)20(18,19)16-5-3-12(17)15-4-6-16/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyIZACOIQXHPJUBZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.95
Rot. Bonds2

About 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one

1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 107327121) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID107327121
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C13H17FN2O3S/c1-9-7-11(14)8-10(2)13(9)20(18,19)16-5-3-12(17)15-4-6-16/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyIZACOIQXHPJUBZ-UHFFFAOYSA-N
XLogP0.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709305
1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60703321
1-(2-amino-3,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 103171468
1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 154738616
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 110727945
1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
CID 60709201
4-[2,6-dimethyl-4-(methylamino)phenyl]sulfonylpiperazin-2-one
CID 107328595
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
5-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 107326446
1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709319

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one (CID 107327121) is 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1cc(F)cc(C)c1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is IZACOIQXHPJUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-9-7-11(14)8-10(2)13(9)20(18,19)16-5-3-12(17)15-4-6-16/h7-8H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one?
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 300.36 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 107327121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).