N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide

C9H10N2O4S — CID 87742571

IUPACN-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)/C=N/O)c1
InChIInChI=1S/C9H10N2O4S/c1-16(14,15)11-8-4-2-3-7(5-8)9(12)6-10-13/h2-6,11,13H,1H3/b10-6+
InChIKeyGIWQIJXMVMQPNY-UXBLZVDNSA-N
MW242.26 g/mol
LogP0.70
Rot. Bonds4

About N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide

N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide (PubChem CID 87742571) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide
PubChem CID87742571
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC NameN-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)/C=N/O)c1
InChIInChI=1S/C9H10N2O4S/c1-16(14,15)11-8-4-2-3-7(5-8)9(12)6-10-13/h2-6,11,13H,1H3/b10-6+
InChIKeyGIWQIJXMVMQPNY-UXBLZVDNSA-N
XLogP0.70
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503
N'-hydroxy-3-(methanesulfonamido)benzenecarboximidamide
CID 23592571
3-(methanesulfonamido)-N-(3-methylbutan-2-yl)benzamide
CID 43016598
N-[3-(4-chlorobenzoyl)phenyl]methanesulfonamide
CID 110427114
N-(3-acetylphenyl)methanesulfonamide;1-(3-aminophenyl)ethanone
CID 157447458
N-[3-[3-(4-methyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
CID 91943012
N-ethyl-3-[[3-(methanesulfonamido)benzoyl]amino]benzamide
CID 18151214
N-[3-[3-[benzyl(tert-butyl)amino]prop-2-enoyl]phenyl]methanesulfonamide
CID 71150508
N-(benzimidazol-1-yl)-3-(methanesulfonamido)benzamide
CID 18126221
N-(cyclopropylmethyl)-3-(methanesulfonamido)benzamide
CID 33457615
N-(3,5-dimethoxyphenyl)-3-(methanesulfonamido)benzamide
CID 18106096
N-[3-[(E)-3-(4-cyclopropyl-1,3-thiazol-5-yl)prop-2-enoyl]phenyl]methanesulfonamide
CID 166234453

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide (CID 87742571) is N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C(=O)/C=N/O)c1.
What is the InChIKey of N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide?
The InChIKey is GIWQIJXMVMQPNY-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H10N2O4S/c1-16(14,15)11-8-4-2-3-7(5-8)9(12)6-10-13/h2-6,11,13H,1H3/b10-6+.
What are the key properties of N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide?
N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide has a molecular weight of 242.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-2-hydroxyiminoacetyl]phenyl]methanesulfonamide is sourced from PubChem (CID 87742571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).