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

C19H19ClN2O6S — CID 38096370

IUPACmethyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)ccc1Cl
InChIInChI=1S/C19H19ClN2O6S/c1-27-19(24)13-11-12(7-8-14(13)20)21-18(23)17-9-10-22(29(2,25)26)15-5-3-4-6-16(15)28-17/h3-8,11,17H,9-10H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyICDTXQVCYHMNAQ-QGZVFWFLSA-N
MW438.89 g/mol
LogP2.68
Rot. Bonds4

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

methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate (PubChem CID 38096370) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
PubChem CID38096370
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Namemethyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)ccc1Cl
InChIInChI=1S/C19H19ClN2O6S/c1-27-19(24)13-11-12(7-8-14(13)20)21-18(23)17-9-10-22(29(2,25)26)15-5-3-4-6-16(15)28-17/h3-8,11,17H,9-10H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyICDTXQVCYHMNAQ-QGZVFWFLSA-N
XLogP2.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43921705
(2R)-N-(3,4-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490889
methyl 2-chloro-5-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43925103
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
N-(2,4-dichlorophenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43926091
methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
CID 43926235
N-(3-chloro-4-methylphenyl)-7-methyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098408
methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 93491747
5-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924866
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate (CID 38096370) is methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
The InChIKey is ICDTXQVCYHMNAQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-27-19(24)13-11-12(7-8-14(13)20)21-18(23)17-9-10-22(29(2,25)26)15-5-3-4-6-16(15)28-17/h3-8,11,17H,9-10H2,1-2H3,(H,21,23)/t17-/m1/s1.
What are the key properties of methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate?
methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate has a molecular weight of 438.89 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 38096370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).