4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide

C19H19NO3S — CID 139260227

IUPAC4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1OC1c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO3S/c1-3-13-20(24(21,22)17-11-9-15(2)10-12-17)14-18-19(23-18)16-7-5-4-6-8-16/h1,4-12,18-19H,13-14H2,2H3
InChIKeyJLCMFOCYCWNEEY-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.76
Rot. Bonds6

About 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide

4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 139260227) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID139260227
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1OC1c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO3S/c1-3-13-20(24(21,22)17-11-9-15(2)10-12-17)14-18-19(23-18)16-7-5-4-6-8-16/h1,4-12,18-19H,13-14H2,2H3
InChIKeyJLCMFOCYCWNEEY-UHFFFAOYSA-N
XLogP2.76
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide (CID 139260227) is 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC1OC1c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is JLCMFOCYCWNEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-3-13-20(24(21,22)17-11-9-15(2)10-12-17)14-18-19(23-18)16-7-5-4-6-8-16/h1,4-12,18-19H,13-14H2,2H3.
What are the key properties of 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide?
4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 139260227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).