2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine

C19H31NO2S — CID 25198448

IUPAC2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CC2(C)C)c(C(C)C)c1
InChIInChI=1S/C19H31NO2S/c1-12(2)15-9-16(13(3)4)18(17(10-15)14(5)6)23(21,22)20-11-19(20,7)8/h9-10,12-14H,11H2,1-8H3
InChIKeyNUFKBHGYOZMXIS-UHFFFAOYSA-N
MW337.53 g/mol
LogP4.84
Rot. Bonds5

About 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine

2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine (PubChem CID 25198448) has the molecular formula C19H31NO2S and a molecular weight of 337.53 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine.

Molecular Properties

Compound Name2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine
PubChem CID25198448
Molecular FormulaC19H31NO2S
Molecular Weight337.53 g/mol
Exact Mass337.21
IUPAC Name2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CC2(C)C)c(C(C)C)c1
InChIInChI=1S/C19H31NO2S/c1-12(2)15-9-16(13(3)4)18(17(10-15)14(5)6)23(21,22)20-11-19(20,7)8/h9-10,12-14H,11H2,1-8H3
InChIKeyNUFKBHGYOZMXIS-UHFFFAOYSA-N
XLogP4.84
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine?
The IUPAC name of 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine (CID 25198448) is 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine.
What is the SMILES notation for 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine?
The canonical SMILES for 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CC2(C)C)c(C(C)C)c1.
What is the InChIKey of 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine?
The InChIKey is NUFKBHGYOZMXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2S/c1-12(2)15-9-16(13(3)4)18(17(10-15)14(5)6)23(21,22)20-11-19(20,7)8/h9-10,12-14H,11H2,1-8H3.
What are the key properties of 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine?
2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine has a molecular weight of 337.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine is sourced from PubChem (CID 25198448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).