N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide

C11H13NO5S — CID 59702786

IUPACN-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide
SMILESC=C(OO)N(C)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13NO5S/c1-8(17-14)12(2)11(13)9-4-6-10(7-5-9)18(3,15)16/h4-7,14H,1H2,2-3H3
InChIKeyMXKNFFJGJNSCIP-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.12
Rot. Bonds4

About N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide

N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide (PubChem CID 59702786) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide
PubChem CID59702786
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC NameN-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide
SMILESC=C(OO)N(C)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13NO5S/c1-8(17-14)12(2)11(13)9-4-6-10(7-5-9)18(3,15)16/h4-7,14H,1H2,2-3H3
InChIKeyMXKNFFJGJNSCIP-UHFFFAOYSA-N
XLogP1.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-(Phenylsulfonylmethyl)benzamide
CID 786537
N-Methyl-4-(methylthio)benzamide
CID 4518228
4-Benzenesulfonyl-N,N-diethyl-benzamide
CID 823600
N-{[(4-methylphenyl)sulfonyl]methyl}benzamide
CID 764751
Benzamide, N,N-diethyl-o-(isopropylsulfonyl)-
CID 210038
Benzamide, N,N-diethyl-p-(methylsulfonyl)-
CID 210043
N,N-dimethyl-4-sulfamoylbenzamide
CID 10353728
N-benzyl-4-methylsulfonyl-N-(2-phenylethyl)benzamide
CID 18084040
4-methylsulfonyl-N-(6-oxo-1-propyl-3-pyridinyl)benzamide
CID 45832323
Benzamide, N,N-diethyl-p-(isopropylsulfonyl)-
CID 210037
Benzamide, N-allyl-p-(isopropylsulfonyl)-
CID 210039
Benzamide, p-(isopropylsulfonyl)-
CID 210035

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide?
The IUPAC name of N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide (CID 59702786) is N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide?
The canonical SMILES for N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide is C=C(OO)N(C)C(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide?
The InChIKey is MXKNFFJGJNSCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-8(17-14)12(2)11(13)9-4-6-10(7-5-9)18(3,15)16/h4-7,14H,1H2,2-3H3.
What are the key properties of N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide?
N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide has a molecular weight of 271.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroperoxyethenyl)-N-methyl-4-methylsulfonylbenzamide is sourced from PubChem (CID 59702786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).