3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate

C16H15N2O5S- — CID 126677382

IUPAC3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate
SMILESO=C(NO)c1ccc2c(c1)N(Cc1cccc(S(=O)[O-])c1)CCO2
InChIInChI=1S/C16H16N2O5S/c19-16(17-20)12-4-5-15-14(9-12)18(6-7-23-15)10-11-2-1-3-13(8-11)24(21)22/h1-5,8-9,20H,6-7,10H2,(H,17,19)(H,21,22)/p-1
InChIKeyBJTDXHJGXRECHM-UHFFFAOYSA-M
MW347.37 g/mol
LogP1.44
Rot. Bonds4

About 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate

3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate (PubChem CID 126677382) has the molecular formula C16H15N2O5S- and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate.

Molecular Properties

Compound Name3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate
PubChem CID126677382
Molecular FormulaC16H15N2O5S-
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate
SMILESO=C(NO)c1ccc2c(c1)N(Cc1cccc(S(=O)[O-])c1)CCO2
InChIInChI=1S/C16H16N2O5S/c19-16(17-20)12-4-5-15-14(9-12)18(6-7-23-15)10-11-2-1-3-13(8-11)24(21)22/h1-5,8-9,20H,6-7,10H2,(H,17,19)(H,21,22)/p-1
InChIKeyBJTDXHJGXRECHM-UHFFFAOYSA-M
XLogP1.44
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.44
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methyl]-N-hydroxy-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645628
N-hydroxy-4-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645914
N-hydroxy-4-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645633
4-[(3-chlorophenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645562
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
N-hydroxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 172715872
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 145271092
3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 119030808
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 84611768

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate?
The IUPAC name of 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate (CID 126677382) is 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate.
What is the SMILES notation for 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate?
The canonical SMILES for 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate is O=C(NO)c1ccc2c(c1)N(Cc1cccc(S(=O)[O-])c1)CCO2.
What is the InChIKey of 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate?
The InChIKey is BJTDXHJGXRECHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2O5S/c19-16(17-20)12-4-5-15-14(9-12)18(6-7-23-15)10-11-2-1-3-13(8-11)24(21)22/h1-5,8-9,20H,6-7,10H2,(H,17,19)(H,21,22)/p-1.
What are the key properties of 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate?
3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate has a molecular weight of 347.37 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(hydroxycarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzenesulfinate is sourced from PubChem (CID 126677382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).