N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide

C10H13NO5S2 — CID 23586355

IUPACN-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(C2CO2)cc1)S(C)(=O)=O
InChIInChI=1S/C10H13NO5S2/c1-17(12,13)11(18(2,14)15)9-5-3-8(4-6-9)10-7-16-10/h3-6,10H,7H2,1-2H3
InChIKeyCCTPLTXQFHIQBV-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.48
Rot. Bonds4

About N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide

N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide (PubChem CID 23586355) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide
PubChem CID23586355
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC NameN-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(C2CO2)cc1)S(C)(=O)=O
InChIInChI=1S/C10H13NO5S2/c1-17(12,13)11(18(2,14)15)9-5-3-8(4-6-9)10-7-16-10/h3-6,10H,7H2,1-2H3
InChIKeyCCTPLTXQFHIQBV-UHFFFAOYSA-N
XLogP0.48
TPSA84.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide (CID 23586355) is N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide is CS(=O)(=O)N(c1ccc(C2CO2)cc1)S(C)(=O)=O.
What is the InChIKey of N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide?
The InChIKey is CCTPLTXQFHIQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S2/c1-17(12,13)11(18(2,14)15)9-5-3-8(4-6-9)10-7-16-10/h3-6,10H,7H2,1-2H3.
What are the key properties of N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide?
N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide has a molecular weight of 291.35 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-N-[4-(oxiran-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 23586355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).