4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one

C12H15F2N3O3S — CID 107343955

IUPAC4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1=O
InChIInChI=1S/C12H15F2N3O3S/c1-16-5-2-6-17(7-10(16)18)21(19,20)9-4-3-8(13)12(15)11(9)14/h3-4H,2,5-7,15H2,1H3
InChIKeyUHWUVESWZVXJLM-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.40
Rot. Bonds2

About 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one

4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one (PubChem CID 107343955) has the molecular formula C12H15F2N3O3S and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
PubChem CID107343955
Molecular FormulaC12H15F2N3O3S
Molecular Weight319.33 g/mol
Exact Mass319.08
IUPAC Name4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1=O
InChIInChI=1S/C12H15F2N3O3S/c1-16-5-2-6-17(7-10(16)18)21(19,20)9-4-3-8(13)12(15)11(9)14/h3-4H,2,5-7,15H2,1H3
InChIKeyUHWUVESWZVXJLM-UHFFFAOYSA-N
XLogP0.40
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-Amino-2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 28528079
4-(3-Amino-4-fluorophenyl)sulfonylpiperazin-2-one
CID 29031141
2-Fluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 29054735
2,4-Difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 29277089
4-(5-Amino-2,4-difluorophenyl)sulfonylpiperazin-2-one
CID 29561125
2-[3-(azepan-1-ylsulfonyl)anilino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 29709203
1-[4-(3-Amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 29788531
4-(5-Amino-2-fluorophenyl)sulfonylpiperazin-2-one
CID 43255388
1-[4-(5-Amino-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 43255427
4-Fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 43255533
2-[(5-amino-2-fluorophenyl)sulfonylamino]-N-methylacetamide
CID 43310337
2-[(5-amino-2,4-difluorophenyl)sulfonylamino]-N-methylacetamide
CID 43310346

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one (CID 107343955) is 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one is CN1CCCN(S(=O)(=O)c2ccc(F)c(N)c2F)CC1=O.
What is the InChIKey of 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one?
The InChIKey is UHWUVESWZVXJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3S/c1-16-5-2-6-17(7-10(16)18)21(19,20)9-4-3-8(13)12(15)11(9)14/h3-4H,2,5-7,15H2,1H3.
What are the key properties of 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one?
4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one has a molecular weight of 319.33 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,4-difluorophenyl)sulfonyl-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 107343955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).