(2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C23H22N2O5S — CID 38099517

IUPAC(2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2Oc2ccccc2)Oc2ccccc21
InChIInChI=1S/C23H22N2O5S/c1-31(27,28)25-16-15-22(30-21-14-8-6-12-19(21)25)23(26)24-18-11-5-7-13-20(18)29-17-9-3-2-4-10-17/h2-14,22H,15-16H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyDGKPNWBOEWZAOV-JOCHJYFZSA-N
MW438.51 g/mol
LogP4.03
Rot. Bonds5

About (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

(2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 38099517) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID38099517
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name(2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2Oc2ccccc2)Oc2ccccc21
InChIInChI=1S/C23H22N2O5S/c1-31(27,28)25-16-15-22(30-21-14-8-6-12-19(21)25)23(26)24-18-11-5-7-13-20(18)29-17-9-3-2-4-10-17/h2-14,22H,15-16H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyDGKPNWBOEWZAOV-JOCHJYFZSA-N
XLogP4.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-ethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490689
(2S)-5-methylsulfonyl-N-(2-phenylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94022688
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2S)-5-methylsulfonyl-N-(2-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492057
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845
N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924942
(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491515
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490932
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151
ethyl 2-methyl-3-[(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
CID 46774495

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 38099517) is (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccccc2Oc2ccccc2)Oc2ccccc21.
What is the InChIKey of (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is DGKPNWBOEWZAOV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-31(27,28)25-16-15-22(30-21-14-8-6-12-19(21)25)23(26)24-18-11-5-7-13-20(18)29-17-9-3-2-4-10-17/h2-14,22H,15-16H2,1H3,(H,24,26)/t22-/m1/s1.
What are the key properties of (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
(2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methylsulfonyl-N-(2-phenoxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 38099517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).