[4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane

C20H32BN3O2SSn — CID 57374455

IUPAC[4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane
SMILESCc1ccc(S(=O)(=O)N2CC(=CB3N(C)CCN3C)C(=C[Sn](C)(C)C)C2)cc1
InChIInChI=1S/C17H23BN3O2S.3CH3.Sn/c1-14-5-7-17(8-6-14)24(22,23)21-12-15(2)16(13-21)11-18-19(3)9-10-20(18)4;;;;/h2,5-8,11H,9-10,12-13H2,1,3-4H3;3*1H3;
InChIKeyJUXSOAAWWARNBC-UHFFFAOYSA-N
MW508.09 g/mol
LogP2.63
Rot. Bonds4

About [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane

[4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane (PubChem CID 57374455) has the molecular formula C20H32BN3O2SSn and a molecular weight of 508.09 g/mol. Its IUPAC name is [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane.

Molecular Properties

Compound Name[4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane
PubChem CID57374455
Molecular FormulaC20H32BN3O2SSn
Molecular Weight508.09 g/mol
Exact Mass509.13
IUPAC Name[4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane
SMILESCc1ccc(S(=O)(=O)N2CC(=CB3N(C)CCN3C)C(=C[Sn](C)(C)C)C2)cc1
InChIInChI=1S/C17H23BN3O2S.3CH3.Sn/c1-14-5-7-17(8-6-14)24(22,23)21-12-15(2)16(13-21)11-18-19(3)9-10-20(18)4;;;;/h2,5-8,11H,9-10,12-13H2,1,3-4H3;3*1H3;
InChIKeyJUXSOAAWWARNBC-UHFFFAOYSA-N
XLogP2.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.09
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[[(4E)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethylidene)pyrrolidin-3-ylidene]methyl]silane
CID 45115064
trimethyl-[(Z)-[(4Z)-1-(4-methylphenyl)sulfonyl-4-(tributylstannylmethylidene)pyrrolidin-3-ylidene]methyl]silane
CID 177387514
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 78158196

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane?
The IUPAC name of [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane (CID 57374455) is [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane.
What is the SMILES notation for [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane?
The canonical SMILES for [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane is Cc1ccc(S(=O)(=O)N2CC(=CB3N(C)CCN3C)C(=C[Sn](C)(C)C)C2)cc1.
What is the InChIKey of [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane?
The InChIKey is JUXSOAAWWARNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN3O2S.3CH3.Sn/c1-14-5-7-17(8-6-14)24(22,23)21-12-15(2)16(13-21)11-18-19(3)9-10-20(18)4;;;;/h2,5-8,11H,9-10,12-13H2,1,3-4H3;3*1H3;.
What are the key properties of [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane?
[4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane has a molecular weight of 508.09 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dimethyl-1,3,2-diazaborolidin-2-yl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl-trimethylstannane is sourced from PubChem (CID 57374455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).