(6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one

C22H26N2O4S — CID 92602482

IUPAC(6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one
SMILESC=CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccccc2OC)C1
InChIInChI=1S/C22H26N2O4S/c1-3-14-29(26,27)24-13-12-23-22(25)18(16-24)15-17-8-4-5-9-19(17)20-10-6-7-11-21(20)28-2/h3-11,18H,1,12-16H2,2H3,(H,23,25)/t18-/m1/s1
InChIKeyQYLGMOZEVNPFNT-GOSISDBHSA-N
MW414.53 g/mol
LogP2.47
Rot. Bonds7

About (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one

(6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one (PubChem CID 92602482) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one
PubChem CID92602482
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name(6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one
SMILESC=CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccccc2OC)C1
InChIInChI=1S/C22H26N2O4S/c1-3-14-29(26,27)24-13-12-23-22(25)18(16-24)15-17-8-4-5-9-19(17)20-10-6-7-11-21(20)28-2/h3-11,18H,1,12-16H2,2H3,(H,23,25)/t18-/m1/s1
InChIKeyQYLGMOZEVNPFNT-GOSISDBHSA-N
XLogP2.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one?
The IUPAC name of (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one (CID 92602482) is (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one?
The canonical SMILES for (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one is C=CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccccc2OC)C1.
What is the InChIKey of (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one?
The InChIKey is QYLGMOZEVNPFNT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-14-29(26,27)24-13-12-23-22(25)18(16-24)15-17-8-4-5-9-19(17)20-10-6-7-11-21(20)28-2/h3-11,18H,1,12-16H2,2H3,(H,23,25)/t18-/m1/s1.
What are the key properties of (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one?
(6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one has a molecular weight of 414.53 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 92602482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).