(4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C19H20N2O3S — CID 121277649

IUPAC(4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3cccc(S(C)(=O)=O)c3)c2N1
InChIInChI=1S/C19H20N2O3S/c1-13-11-18(22)21-17-8-4-6-15(19(17)20-13)10-9-14-5-3-7-16(12-14)25(2,23)24/h3-10,12-13,20H,11H2,1-2H3,(H,21,22)/b10-9+/t13-/m1/s1
InChIKeyOTVXNRPTPYJZFU-WTNCMQEWSA-N
MW356.45 g/mol
LogP3.40
Rot. Bonds3

About (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277649) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277649
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(/C=C/c3cccc(S(C)(=O)=O)c3)c2N1
InChIInChI=1S/C19H20N2O3S/c1-13-11-18(22)21-17-8-4-6-15(19(17)20-13)10-9-14-5-3-7-16(12-14)25(2,23)24/h3-10,12-13,20H,11H2,1-2H3,(H,21,22)/b10-9+/t13-/m1/s1
InChIKeyOTVXNRPTPYJZFU-WTNCMQEWSA-N
XLogP3.40
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[(4R)-4-methyl-
CID 121278065
N-[4-(diethylamino)-2-methylphenyl]-2-(2,2-dimethyl-1,1,4-trioxo-3H-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 5308102
4-methyl-5-{[4-(trifluoromethyl)phenyl]sulfonyl}-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2814477
US10206931, Example 124
CID 121271735
US10206931, Example 20
CID 121271774
US10206931, Example 261
CID 121277892
US10206931, Example 238
CID 121277950
US10206931, Example 21
CID 121277989
US10206931, Example 5
CID 121277999
US10206931, Example 47
CID 121278000
N-[4-[(4R)-4-methyl-
CID 121278036
(4R)-4-methyl-6-[(Z)-2-
CID 121278052

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277649) is (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(/C=C/c3cccc(S(C)(=O)=O)c3)c2N1.
What is the InChIKey of (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is OTVXNRPTPYJZFU-WTNCMQEWSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-11-18(22)21-17-8-4-6-15(19(17)20-13)10-9-14-5-3-7-16(12-14)25(2,23)24/h3-10,12-13,20H,11H2,1-2H3,(H,21,22)/b10-9+/t13-/m1/s1.
What are the key properties of (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 356.45 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[(E)-2-(3-methylsulfonylphenyl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).