(3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine

C21H18Br2N2O2S — CID 71623166

IUPAC(3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3cc(Br)cc(Br)c3)N2Cc2ccccc2)cc1
InChIInChI=1S/C21H18Br2N2O2S/c1-15-7-9-20(10-8-15)28(26,27)25-21(17-11-18(22)13-19(23)12-17)24(25)14-16-5-3-2-4-6-16/h2-13,21H,14H2,1H3/t21-,24?,25?/m0/s1
InChIKeyCGQKEBDAXLIRBV-ANYOXOOPSA-N
MW522.26 g/mol
LogP5.64
Rot. Bonds5

About (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine

(3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine (PubChem CID 71623166) has the molecular formula C21H18Br2N2O2S and a molecular weight of 522.26 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine
PubChem CID71623166
Molecular FormulaC21H18Br2N2O2S
Molecular Weight522.26 g/mol
Exact Mass519.95
IUPAC Name(3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3cc(Br)cc(Br)c3)N2Cc2ccccc2)cc1
InChIInChI=1S/C21H18Br2N2O2S/c1-15-7-9-20(10-8-15)28(26,27)25-21(17-11-18(22)13-19(23)12-17)24(25)14-16-5-3-2-4-6-16/h2-13,21H,14H2,1H3/t21-,24?,25?/m0/s1
InChIKeyCGQKEBDAXLIRBV-ANYOXOOPSA-N
XLogP5.64
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.26
LogP ≤ 55.64
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

3-benzyl-2-(4-methylphenyl)sulfonyl-4,6-diphenyl-4,5-dihydrotriazine
CID 11145301
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
3-benzyl-7-bromo-2-(4-methylphenyl)sulfonyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinoline
CID 72501052
1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 85096193
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-(4-propan-2-ylphenyl)imidazolidine-4,4-dicarboxylate
CID 102290088
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine?
The IUPAC name of (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine (CID 71623166) is (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine.
What is the SMILES notation for (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine?
The canonical SMILES for (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine is Cc1ccc(S(=O)(=O)N2[C@@H](c3cc(Br)cc(Br)c3)N2Cc2ccccc2)cc1.
What is the InChIKey of (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine?
The InChIKey is CGQKEBDAXLIRBV-ANYOXOOPSA-N. The full InChI is InChI=1S/C21H18Br2N2O2S/c1-15-7-9-20(10-8-15)28(26,27)25-21(17-11-18(22)13-19(23)12-17)24(25)14-16-5-3-2-4-6-16/h2-13,21H,14H2,1H3/t21-,24?,25?/m0/s1.
What are the key properties of (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine?
(3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine has a molecular weight of 522.26 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(3,5-dibromophenyl)-2-(4-methylphenyl)sulfonyldiaziridine is sourced from PubChem (CID 71623166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).