1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide

C24H30N6O12S3 — CID 172963967

IUPAC1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide
SMILESNO.NS(=O)(=O)C/C(=N\O)c1ccccc1O.NS(=O)(=O)CC(=O)c1ccccc1O.NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C8H10N2O4S.C8H8N2O3S.C8H9NO4S.H3NO/c9-15(13,14)5-7(10-12)6-3-1-2-4-8(6)11;9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;9-14(12,13)5-8(11)6-3-1-2-4-7(6)10;1-2/h1-4,11-12H,5H2,(H2,9,13,14);1-4H,5H2,(H2,9,11,12);1-4,10H,5H2,(H2,9,12,13);2H,1H2/b10-7+;;;
InChIKeyHTDLKGOVNZXXPE-ICWQEWPPSA-N
MW690.74 g/mol
LogP-0.33
Rot. Bonds8

About 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide

1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide (PubChem CID 172963967) has the molecular formula C24H30N6O12S3 and a molecular weight of 690.74 g/mol. Its IUPAC name is 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide.

Molecular Properties

Compound Name1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide
PubChem CID172963967
Molecular FormulaC24H30N6O12S3
Molecular Weight690.74 g/mol
Exact Mass690.11
IUPAC Name1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide
SMILESNO.NS(=O)(=O)C/C(=N\O)c1ccccc1O.NS(=O)(=O)CC(=O)c1ccccc1O.NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C8H10N2O4S.C8H8N2O3S.C8H9NO4S.H3NO/c9-15(13,14)5-7(10-12)6-3-1-2-4-8(6)11;9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;9-14(12,13)5-8(11)6-3-1-2-4-7(6)10;1-2/h1-4,11-12H,5H2,(H2,9,13,14);1-4H,5H2,(H2,9,11,12);1-4,10H,5H2,(H2,9,12,13);2H,1H2/b10-7+;;;
InChIKeyHTDLKGOVNZXXPE-ICWQEWPPSA-N
XLogP-0.33
TPSA342.88 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.74
LogP ≤ 5-0.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide?
The IUPAC name of 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide (CID 172963967) is 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide.
What is the SMILES notation for 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide?
The canonical SMILES for 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide is NO.NS(=O)(=O)C/C(=N\O)c1ccccc1O.NS(=O)(=O)CC(=O)c1ccccc1O.NS(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide?
The InChIKey is HTDLKGOVNZXXPE-ICWQEWPPSA-N. The full InChI is InChI=1S/C8H10N2O4S.C8H8N2O3S.C8H9NO4S.H3NO/c9-15(13,14)5-7(10-12)6-3-1-2-4-8(6)11;9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;9-14(12,13)5-8(11)6-3-1-2-4-7(6)10;1-2/h1-4,11-12H,5H2,(H2,9,13,14);1-4H,5H2,(H2,9,11,12);1-4,10H,5H2,(H2,9,12,13);2H,1H2/b10-7+;;;.
What are the key properties of 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide?
1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide has a molecular weight of 690.74 g/mol, XLogP of -0.33, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-ylmethanesulfonamide;(2Z)-2-hydroxyimino-2-(2-hydroxyphenyl)ethanesulfonamide;hydroxylamine;2-(2-hydroxyphenyl)-2-oxoethanesulfonamide is sourced from PubChem (CID 172963967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).