1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one

C13H18N2O5S2 — CID 56809674

IUPAC1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one
SMILESCS(=O)(=O)c1ccc(N2CCNC(=O)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H18N2O5S2/c1-21(17,18)10-3-4-11(12(9-10)22(2,19)20)15-7-5-13(16)14-6-8-15/h3-4,9H,5-8H2,1-2H3,(H,14,16)
InChIKeyPDHZSINPSSUZPO-UHFFFAOYSA-N
MW346.43 g/mol
LogP-0.18
Rot. Bonds3

About 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one

1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one (PubChem CID 56809674) has the molecular formula C13H18N2O5S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one
PubChem CID56809674
Molecular FormulaC13H18N2O5S2
Molecular Weight346.43 g/mol
Exact Mass346.07
IUPAC Name1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one
SMILESCS(=O)(=O)c1ccc(N2CCNC(=O)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C13H18N2O5S2/c1-21(17,18)10-3-4-11(12(9-10)22(2,19)20)15-7-5-13(16)14-6-8-15/h3-4,9H,5-8H2,1-2H3,(H,14,16)
InChIKeyPDHZSINPSSUZPO-UHFFFAOYSA-N
XLogP-0.18
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{3-[cyclohexyl(methyl)amino]propyl}-2-(2,2-dimethyl-1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetamide
CID 3239303
2-(4-acetamidophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5198516
N-[4-[2-(7-oxo-4-propyl-1,4-diazepan-1-yl)ethylsulfanyl]phenyl]acetamide
CID 16060998
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 9103879
N-(2-fluorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890357
N-(4-fluorophenyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890359
2-[7-(azepan-1-ylsulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl]-N-(3-ethoxypropyl)acetamide
CID 3245014
N-butan-2-yl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5308635
N-[4-[2-[4-(2-methylpropyl)-7-oxo-1,4-diazepan-1-yl]ethylsulfanyl]phenyl]acetamide
CID 16061003
N-{4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]phenyl}acetamide
CID 1535368
ethyl N-[(1,1-dioxido-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]glycinate
CID 3235956
N-cyclopentyl-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5308808

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one (CID 56809674) is 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one is CS(=O)(=O)c1ccc(N2CCNC(=O)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one?
The InChIKey is PDHZSINPSSUZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S2/c1-21(17,18)10-3-4-11(12(9-10)22(2,19)20)15-7-5-13(16)14-6-8-15/h3-4,9H,5-8H2,1-2H3,(H,14,16).
What are the key properties of 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one?
1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one has a molecular weight of 346.43 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(methylsulfonyl)phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56809674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).