(4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one

C15H20N2O4S — CID 122366009

IUPAC(4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one
SMILESCO[C@H]1NC(=O)NC(C)=C(S(=O)(=O)c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C15H20N2O4S/c1-9-5-7-12(8-6-9)22(19,20)13-10(2)14(21-4)17-15(18)16-11(13)3/h5-8,10,14H,1-4H3,(H2,16,17,18)/t10-,14-/m1/s1
InChIKeyIJOABBCALHWVIK-QMTHXVAHSA-N
MW324.40 g/mol
LogP1.92
Rot. Bonds3

About (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one

(4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one (PubChem CID 122366009) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one
PubChem CID122366009
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one
SMILESCO[C@H]1NC(=O)NC(C)=C(S(=O)(=O)c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C15H20N2O4S/c1-9-5-7-12(8-6-9)22(19,20)13-10(2)14(21-4)17-15(18)16-11(13)3/h5-8,10,14H,1-4H3,(H2,16,17,18)/t10-,14-/m1/s1
InChIKeyIJOABBCALHWVIK-QMTHXVAHSA-N
XLogP1.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The IUPAC name of (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one (CID 122366009) is (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one.
What is the SMILES notation for (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The canonical SMILES for (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one is CO[C@H]1NC(=O)NC(C)=C(S(=O)(=O)c2ccc(C)cc2)[C@H]1C.
What is the InChIKey of (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The InChIKey is IJOABBCALHWVIK-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-9-5-7-12(8-6-9)22(19,20)13-10(2)14(21-4)17-15(18)16-11(13)3/h5-8,10,14H,1-4H3,(H2,16,17,18)/t10-,14-/m1/s1.
What are the key properties of (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
(4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one has a molecular weight of 324.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methoxy-5,7-dimethyl-6-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one is sourced from PubChem (CID 122366009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).