4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide

C20H26N2O3S2 — CID 101367684

IUPAC4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCCC[C@H]1[C@H](C)N1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O3S2/c1-5-6-20-17(4)22(20)26(23,18-11-7-15(2)8-12-18)21-27(24,25)19-13-9-16(3)10-14-19/h7-14,17,20H,5-6H2,1-4H3/t17-,20-,22?,26?/m0/s1
InChIKeyUCKMVBHOWNGZDU-NMCHAEMFSA-N
MW406.57 g/mol
LogP4.31
Rot. Bonds6

About 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide

4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 101367684) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide
PubChem CID101367684
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCCC[C@H]1[C@H](C)N1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O3S2/c1-5-6-20-17(4)22(20)26(23,18-11-7-15(2)8-12-18)21-27(24,25)19-13-9-16(3)10-14-19/h7-14,17,20H,5-6H2,1-4H3/t17-,20-,22?,26?/m0/s1
InChIKeyUCKMVBHOWNGZDU-NMCHAEMFSA-N
XLogP4.31
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101367690
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
CID 100960703
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560
N-[[2-(4-methoxyphenyl)aziridin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101382712

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide (CID 101367684) is 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide is CCC[C@H]1[C@H](C)N1S(=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is UCKMVBHOWNGZDU-NMCHAEMFSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-5-6-20-17(4)22(20)26(23,18-11-7-15(2)8-12-18)21-27(24,25)19-13-9-16(3)10-14-19/h7-14,17,20H,5-6H2,1-4H3/t17-,20-,22?,26?/m0/s1.
What are the key properties of 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide?
4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 406.57 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 101367684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).