5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C26H27N3O5S — CID 43923555

IUPAC5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C26H27N3O5S/c1-35(32,33)29-18-16-24(34-23-14-8-7-13-22(23)29)26(31)28-21-12-6-5-11-20(21)25(30)27-17-15-19-9-3-2-4-10-19/h2-14,24H,15-18H2,1H3,(H,27,30)(H,28,31)
InChIKeyQCSPZOAZMCTUTC-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.21
Rot. Bonds7

About 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 43923555) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID43923555
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C26H27N3O5S/c1-35(32,33)29-18-16-24(34-23-14-8-7-13-22(23)29)26(31)28-21-12-6-5-11-20(21)25(30)27-17-15-19-9-3-2-4-10-19/h2-14,24H,15-18H2,1H3,(H,27,30)(H,28,31)
InChIKeyQCSPZOAZMCTUTC-UHFFFAOYSA-N
XLogP3.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-benzylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98054194
(2S)-5-methylsulfonyl-N-(2-phenylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94022688
(2R)-7-methyl-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 98005179
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2S)-7-chloro-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490252
(2R)-7-chloro-N-[2-(2-methylpropylcarbamoyl)phenyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491947
(2S)-5-methylsulfonyl-N-(2-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492057
(2S)-N-[3-(4-fluorophenyl)propyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94020485
ethyl 2-methyl-3-[(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
CID 46774495
(2R)-N-(2-ethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490689
(2S)-N-(2-benzylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491117
(2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38099517

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 43923555) is 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)Oc2ccccc21.
What is the InChIKey of 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is QCSPZOAZMCTUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-35(32,33)29-18-16-24(34-23-14-8-7-13-22(23)29)26(31)28-21-12-6-5-11-20(21)25(30)27-17-15-19-9-3-2-4-10-19/h2-14,24H,15-18H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 43923555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).