6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one

C23H30N2O3S — CID 110229472

IUPAC6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(-c2ccccc2CC2CN(S(=O)(=O)C(C)C)CCNC2=O)c(C)c1
InChIInChI=1S/C23H30N2O3S/c1-16(2)29(27,28)25-12-11-24-23(26)20(15-25)14-19-7-5-6-8-22(19)21-10-9-17(3)13-18(21)4/h5-10,13,16,20H,11-12,14-15H2,1-4H3,(H,24,26)
InChIKeyQXXFLKGKWKCOBR-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.30
Rot. Bonds5

About 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one

6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one (PubChem CID 110229472) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one
PubChem CID110229472
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one
SMILESCc1ccc(-c2ccccc2CC2CN(S(=O)(=O)C(C)C)CCNC2=O)c(C)c1
InChIInChI=1S/C23H30N2O3S/c1-16(2)29(27,28)25-12-11-24-23(26)20(15-25)14-19-7-5-6-8-22(19)21-10-9-17(3)13-18(21)4/h5-10,13,16,20H,11-12,14-15H2,1-4H3,(H,24,26)
InChIKeyQXXFLKGKWKCOBR-UHFFFAOYSA-N
XLogP3.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one?
The IUPAC name of 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one (CID 110229472) is 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one is Cc1ccc(-c2ccccc2CC2CN(S(=O)(=O)C(C)C)CCNC2=O)c(C)c1.
What is the InChIKey of 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one?
The InChIKey is QXXFLKGKWKCOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-16(2)29(27,28)25-12-11-24-23(26)20(15-25)14-19-7-5-6-8-22(19)21-10-9-17(3)13-18(21)4/h5-10,13,16,20H,11-12,14-15H2,1-4H3,(H,24,26).
What are the key properties of 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one?
6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one has a molecular weight of 414.57 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,4-dimethylphenyl)phenyl]methyl]-1-propan-2-ylsulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 110229472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).