methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate

C20H22N2O6S — CID 93491747

IUPACmethyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1
InChIInChI=1S/C20H22N2O6S/c1-13-8-9-14(20(24)27-2)12-15(13)21-19(23)18-10-11-22(29(3,25)26)16-6-4-5-7-17(16)28-18/h4-9,12,18H,10-11H2,1-3H3,(H,21,23)/t18-/m1/s1
InChIKeyMHLXIEOTBALENL-GOSISDBHSA-N
MW418.47 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate

methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate (PubChem CID 93491747) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
PubChem CID93491747
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1
InChIInChI=1S/C20H22N2O6S/c1-13-8-9-14(20(24)27-2)12-15(13)21-19(23)18-10-11-22(29(3,25)26)16-6-4-5-7-17(16)28-18/h4-9,12,18H,10-11H2,1-3H3,(H,21,23)/t18-/m1/s1
InChIKeyMHLXIEOTBALENL-GOSISDBHSA-N
XLogP2.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 94021983
methyl 3-[[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4-methylbenzoate
CID 92671991
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845
methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 38096370
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2S)-5-methylsulfonyl-N-(2-phenylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94022688
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491515
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
(2S)-5-methylsulfonyl-N-(2-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93492057
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 methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate (CID 93491747) is methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c1.
What is the InChIKey of methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
The InChIKey is MHLXIEOTBALENL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13-8-9-14(20(24)27-2)12-15(13)21-19(23)18-10-11-22(29(3,25)26)16-6-4-5-7-17(16)28-18/h4-9,12,18H,10-11H2,1-3H3,(H,21,23)/t18-/m1/s1.
What are the key properties of methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate has a molecular weight of 418.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 93491747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).