N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C23H24N2O4S2 — CID 101382712

IUPACN-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C2CN2S(=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-17-4-12-21(13-5-17)30(26,24-31(27,28)22-14-6-18(2)7-15-22)25-16-23(25)19-8-10-20(29-3)11-9-19/h4-15,23H,16H2,1-3H3
InChIKeyIBVLOMHNTBEYHB-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.50
Rot. Bonds6

About N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 101382712) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID101382712
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC NameN-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C2CN2S(=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H24N2O4S2/c1-17-4-12-21(13-5-17)30(26,24-31(27,28)22-14-6-18(2)7-15-22)25-16-23(25)19-8-10-20(29-3)11-9-19/h4-15,23H,16H2,1-3H3
InChIKeyIBVLOMHNTBEYHB-UHFFFAOYSA-N
XLogP4.50
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 101382712) is N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is COc1ccc(C2CN2S(=O)(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is IBVLOMHNTBEYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-17-4-12-21(13-5-17)30(26,24-31(27,28)22-14-6-18(2)7-15-22)25-16-23(25)19-8-10-20(29-3)11-9-19/h4-15,23H,16H2,1-3H3.
What are the key properties of N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 456.59 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101382712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).