4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide

C10H13NO3S — CID 10398836

IUPAC4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CO2)cc1
InChIInChI=1S/C10H13NO3S/c1-8-2-4-10(5-3-8)15(12,13)11-6-9-7-14-9/h2-5,9,11H,6-7H2,1H3/t9-/m1/s1
InChIKeyJYNOTASVIQWSJV-SECBINFHSA-N
MW227.28 g/mol
LogP0.67
Rot. Bonds4

About 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide

4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide (PubChem CID 10398836) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
PubChem CID10398836
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CO2)cc1
InChIInChI=1S/C10H13NO3S/c1-8-2-4-10(5-3-8)15(12,13)11-6-9-7-14-9/h2-5,9,11H,6-7H2,1H3/t9-/m1/s1
InChIKeyJYNOTASVIQWSJV-SECBINFHSA-N
XLogP0.67
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 97180789
4-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzenesulfonamide
CID 110710163
4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 47190253
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
N-[[4-(3,5-dimethylphenyl)-5-oxomorpholin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 110367989
N-[[4-(aminomethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 71213352
N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 51673993
4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
2-(4-methylphenyl)-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 1025737
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
N-[[(1R,2R)-2-(chloromethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 23248440

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide (CID 10398836) is 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2CO2)cc1.
What is the InChIKey of 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide?
The InChIKey is JYNOTASVIQWSJV-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-2-4-10(5-3-8)15(12,13)11-6-9-7-14-9/h2-5,9,11H,6-7H2,1H3/t9-/m1/s1.
What are the key properties of 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide?
4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide has a molecular weight of 227.28 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 10398836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).