(7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one

C19H20N2O4S — CID 95148904

IUPAC(7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C[C@H]2c2ccccc2)c1
InChIInChI=1S/C19H20N2O4S/c1-26(24,25)16-9-5-8-15(12-16)19(23)21-11-10-20-18(22)13-17(21)14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyYOBFHWCNRRQUGW-KRWDZBQOSA-N
MW372.45 g/mol
LogP1.79
Rot. Bonds3

About (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one

(7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one (PubChem CID 95148904) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one
PubChem CID95148904
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C[C@H]2c2ccccc2)c1
InChIInChI=1S/C19H20N2O4S/c1-26(24,25)16-9-5-8-15(12-16)19(23)21-11-10-20-18(22)13-17(21)14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyYOBFHWCNRRQUGW-KRWDZBQOSA-N
XLogP1.79
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one (CID 95148904) is (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one is CS(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C[C@H]2c2ccccc2)c1.
What is the InChIKey of (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one?
The InChIKey is YOBFHWCNRRQUGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-26(24,25)16-9-5-8-15(12-16)19(23)21-11-10-20-18(22)13-17(21)14-6-3-2-4-7-14/h2-9,12,17H,10-11,13H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one?
(7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one has a molecular weight of 372.45 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-(3-methylsulfonylbenzoyl)-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 95148904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).