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

C21H24N2O6S — CID 94021983

IUPACethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(C)c1
InChIInChI=1S/C21H24N2O6S/c1-4-28-21(25)15-9-10-16(14(2)13-15)22-20(24)19-11-12-23(30(3,26)27)17-7-5-6-8-18(17)29-19/h5-10,13,19H,4,11-12H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyPFMZTSWWIZEAQR-IBGZPJMESA-N
MW432.50 g/mol
LogP2.73
Rot. Bonds5

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

ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate (PubChem CID 94021983) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
PubChem CID94021983
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Nameethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(C)c1
InChIInChI=1S/C21H24N2O6S/c1-4-28-21(25)15-9-10-16(14(2)13-15)22-20(24)19-11-12-23(30(3,26)27)17-7-5-6-8-18(17)29-19/h5-10,13,19H,4,11-12H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyPFMZTSWWIZEAQR-IBGZPJMESA-N
XLogP2.73
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 93491747
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
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
(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
ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate
CID 43876182
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2R)-N-(3-chloro-2-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491515
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate (CID 94021983) is ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3ccccc3O2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
The InChIKey is PFMZTSWWIZEAQR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-4-28-21(25)15-9-10-16(14(2)13-15)22-20(24)19-11-12-23(30(3,26)27)17-7-5-6-8-18(17)29-19/h5-10,13,19H,4,11-12H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate has a molecular weight of 432.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[[(2S)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 94021983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).