N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C24H24N2O3S2 — CID 101367690

IUPACN-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccc(C)cc2)N2[C@H]3CCc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C24H24N2O3S2/c1-17-7-12-20(13-8-17)30(27,25-31(28,29)21-14-9-18(2)10-15-21)26-23-16-11-19-5-3-4-6-22(19)24(23)26/h3-10,12-15,23-24H,11,16H2,1-2H3/t23-,24-,26?,30?/m0/s1
InChIKeyNVCOSDASYKIQRC-IECVDBFGSA-N
MW452.60 g/mol
LogP4.81
Rot. Bonds4

About N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 101367690) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID101367690
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC NameN-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(c2ccc(C)cc2)N2[C@H]3CCc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C24H24N2O3S2/c1-17-7-12-20(13-8-17)30(27,25-31(28,29)21-14-9-18(2)10-15-21)26-23-16-11-19-5-3-4-6-22(19)24(23)26/h3-10,12-15,23-24H,11,16H2,1-2H3/t23-,24-,26?,30?/m0/s1
InChIKeyNVCOSDASYKIQRC-IECVDBFGSA-N
XLogP4.81
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.81
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

4-methyl-N-[(4-methylphenyl)-[(2S,3S)-2-methyl-3-propylaziridin-1-yl]-oxo-λ6-sulfanylidene]benzenesulfonamide
CID 101367684
(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)
CID 134926582
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
(2S)-N-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55929659
(2R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 124726712
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
N-[[[(1S,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101455616
[1-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 22678928
N-[[(E)-2-cyclohexylethenyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 25038897
2,3-dihydro-1H-inden-1-yl-(4-methylphenyl)methanone
CID 65408196
(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 54754253

Frequently Asked Questions

What is the IUPAC name of N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 101367690) is N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(c2ccc(C)cc2)N2[C@H]3CCc4ccccc4[C@@H]32)cc1.
What is the InChIKey of N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is NVCOSDASYKIQRC-IECVDBFGSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-17-7-12-20(13-8-17)30(27,25-31(28,29)21-14-9-18(2)10-15-21)26-23-16-11-19-5-3-4-6-22(19)24(23)26/h3-10,12-15,23-24H,11,16H2,1-2H3/t23-,24-,26?,30?/m0/s1.
What are the key properties of N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 452.60 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101367690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).