N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

C17H18N2O6S — CID 122438127

IUPACN-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(C(=O)NO)cc3C2)cc1
InChIInChI=1S/C17H18N2O6S/c1-24-14-3-5-15(6-4-14)26(22,23)19-8-9-25-16-7-2-12(17(20)18-21)10-13(16)11-19/h2-7,10,21H,8-9,11H2,1H3,(H,18,20)
InChIKeyXTTNFMIQSCXPBB-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.40
Rot. Bonds4

About N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 122438127) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID122438127
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC NameN-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(C(=O)NO)cc3C2)cc1
InChIInChI=1S/C17H18N2O6S/c1-24-14-3-5-15(6-4-14)26(22,23)19-8-9-25-16-7-2-12(17(20)18-21)10-13(16)11-19/h2-7,10,21H,8-9,11H2,1H3,(H,18,20)
InChIKeyXTTNFMIQSCXPBB-UHFFFAOYSA-N
XLogP1.40
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843118
4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
N-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-8-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147138
N-benzyl-4-(3-chloro-4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843096
methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122437674
4-(4-acetamidophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843142
methyl 2-[[7-(benzylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]benzoate
CID 50843325
N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843380
1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
CID 46394400
2-(4-tert-butylphenyl)sulfonyl-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide;N-hydroxy-2-[4-(4-methoxyphenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide;N-hydroxy-2-[(2-oxo-3H-1-benzofuran-6-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;N-hydroxy-2-(4-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 158647332
4-(3-fluorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843221
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 122438127) is N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is COc1ccc(S(=O)(=O)N2CCOc3ccc(C(=O)NO)cc3C2)cc1.
What is the InChIKey of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is XTTNFMIQSCXPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-24-14-3-5-15(6-4-14)26(22,23)19-8-9-25-16-7-2-12(17(20)18-21)10-13(16)11-19/h2-7,10,21H,8-9,11H2,1H3,(H,18,20).
What are the key properties of N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 122438127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).