4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one

C15H22N2O4S — CID 118738546

IUPAC4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CN1CC(O)CN(S(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C15H22N2O4S/c1-12(2)8-16-9-13(18)10-17(11-15(16)19)22(20,21)14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3
InChIKeyLIAIJMDNYDVVBZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.54
Rot. Bonds4

About 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one

4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 118738546) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID118738546
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCC(C)CN1CC(O)CN(S(=O)(=O)c2ccccc2)CC1=O
InChIInChI=1S/C15H22N2O4S/c1-12(2)8-16-9-13(18)10-17(11-15(16)19)22(20,21)14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3
InChIKeyLIAIJMDNYDVVBZ-UHFFFAOYSA-N
XLogP0.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one (CID 118738546) is 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one is CC(C)CN1CC(O)CN(S(=O)(=O)c2ccccc2)CC1=O.
What is the InChIKey of 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is LIAIJMDNYDVVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-12(2)8-16-9-13(18)10-17(11-15(16)19)22(20,21)14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one?
4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 326.42 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-hydroxy-1-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).