methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate

C19H19ClN2O6S — CID 43926235

IUPACmethyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C19H19ClN2O6S/c1-27-19(24)12-4-3-5-14(10-12)21-18(23)17-8-9-22(29(2,25)26)15-11-13(20)6-7-16(15)28-17/h3-7,10-11,17H,8-9H2,1-2H3,(H,21,23)
InChIKeyWXXHLNVTCSEQQW-UHFFFAOYSA-N
MW438.89 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate

methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate (PubChem CID 43926235) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
PubChem CID43926235
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Namemethyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1
InChIInChI=1S/C19H19ClN2O6S/c1-27-19(24)12-4-3-5-14(10-12)21-18(23)17-8-9-22(29(2,25)26)15-11-13(20)6-7-16(15)28-17/h3-7,10-11,17H,8-9H2,1-2H3,(H,21,23)
InChIKeyWXXHLNVTCSEQQW-UHFFFAOYSA-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 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-acetamidophenyl)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925824
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667
methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43926231
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578
(2R)-7-chloro-5-methylsulfonyl-N-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 38098018
methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38105890
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490932
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
methyl 2-chloro-5-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 38096370
(2S)-7-methyl-N-(3-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 95081286
(2R)-7-chloro-N-(2,3-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490966
7-chloro-5-methylsulfonyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923759

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate (CID 43926235) is methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1.
What is the InChIKey of methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate?
The InChIKey is WXXHLNVTCSEQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-27-19(24)12-4-3-5-14(10-12)21-18(23)17-8-9-22(29(2,25)26)15-11-13(20)6-7-16(15)28-17/h3-7,10-11,17H,8-9H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate?
methyl 3-[(7-chloro-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 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 43926235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).