3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C17H18N2O3S — CID 42962741

IUPAC3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC(C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-7-9-14(10-8-12)23(21,22)19-11-13(2)17(20)18-15-5-3-4-6-16(15)19/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyZYFHHLDTUUQIPU-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.78
Rot. Bonds2

About 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 42962741) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID42962741
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(S(=O)(=O)N2CC(C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-7-9-14(10-8-12)23(21,22)19-11-13(2)17(20)18-15-5-3-4-6-16(15)19/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyZYFHHLDTUUQIPU-UHFFFAOYSA-N
XLogP2.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 42962741) is 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc(S(=O)(=O)N2CC(C)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is ZYFHHLDTUUQIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-7-9-14(10-8-12)23(21,22)19-11-13(2)17(20)18-15-5-3-4-6-16(15)19/h3-10,13H,11H2,1-2H3,(H,18,20).
What are the key properties of 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 330.41 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 42962741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).