1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one

C11H12Cl2N2O3S — CID 60709319

IUPAC1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CCN1
InChIInChI=1S/C11H12Cl2N2O3S/c12-8-5-9(13)7-10(6-8)19(17,18)15-3-1-11(16)14-2-4-15/h5-7H,1-4H2,(H,14,16)
InChIKeyHHTXIFHUHLBMIW-UHFFFAOYSA-N
MW323.20 g/mol
LogP1.50
Rot. Bonds2

About 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one

1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 60709319) has the molecular formula C11H12Cl2N2O3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID60709319
Molecular FormulaC11H12Cl2N2O3S
Molecular Weight323.20 g/mol
Exact Mass321.99
IUPAC Name1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CCN1
InChIInChI=1S/C11H12Cl2N2O3S/c12-8-5-9(13)7-10(6-8)19(17,18)15-3-1-11(16)14-2-4-15/h5-7H,1-4H2,(H,14,16)
InChIKeyHHTXIFHUHLBMIW-UHFFFAOYSA-N
XLogP1.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709305
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 63003202
1-(4-fluoro-3-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 60709339
1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one
CID 63004443
1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidin-4-one
CID 58245471
1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 154738616
4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
1-(3,5-dichlorophenyl)sulfonyl-3-methylpiperazine
CID 65448062
1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-1,4-diazepan-5-one
CID 110727957
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-1,4-diazepan-5-one
CID 107327121
1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
CID 60709201
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one (CID 60709319) is 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CCN1.
What is the InChIKey of 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is HHTXIFHUHLBMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S/c12-8-5-9(13)7-10(6-8)19(17,18)15-3-1-11(16)14-2-4-15/h5-7H,1-4H2,(H,14,16).
What are the key properties of 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one?
1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 323.20 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 60709319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).