5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C23H28N2O5S — CID 133210536

IUPAC5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC2(c3ccccc3)CCOCC2)Oc2ccccc21
InChIInChI=1S/C23H28N2O5S/c1-31(27,28)25-14-11-21(30-20-10-6-5-9-19(20)25)22(26)24-17-23(12-15-29-16-13-23)18-7-3-2-4-8-18/h2-10,21H,11-17H2,1H3,(H,24,26)
InChIKeyLYWRDLHZEHWHEN-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.47
Rot. Bonds5

About 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 133210536) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID133210536
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC2(c3ccccc3)CCOCC2)Oc2ccccc21
InChIInChI=1S/C23H28N2O5S/c1-31(27,28)25-14-11-21(30-20-10-6-5-9-19(20)25)22(26)24-17-23(12-15-29-16-13-23)18-7-3-2-4-8-18/h2-10,21H,11-17H2,1H3,(H,24,26)
InChIKeyLYWRDLHZEHWHEN-UHFFFAOYSA-N
XLogP2.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133209804
7-methyl-4-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133161015
(2R)-N-(2-methylpropyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490111
(2S)-5-methylsulfonyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38103410
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2R)-5-methylsulfonyl-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491086
(2S)-N-(2-benzylsulfanylethyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491117
(2R)-N-ethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490049
1-(dimethylsulfamoyl)-N-[(4-phenyloxan-4-yl)methyl]piperidine-4-carboxamide
CID 56921660
5-methylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 46774259
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151
4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(4-phenyloxan-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133161491

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 133210536) is 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC2(c3ccccc3)CCOCC2)Oc2ccccc21.
What is the InChIKey of 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is LYWRDLHZEHWHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-31(27,28)25-14-11-21(30-20-10-6-5-9-19(20)25)22(26)24-17-23(12-15-29-16-13-23)18-7-3-2-4-8-18/h2-10,21H,11-17H2,1H3,(H,24,26).
What are the key properties of 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-[(4-phenyloxan-4-yl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 133210536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).