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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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).