triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane

C23H29NO2SSi — CID 135069932

IUPACtriethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane
SMILESC=C(C#CC#C[Si](CC)(CC)CC)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H29NO2SSi/c1-6-28(7-2,8-3)18-10-9-11-21(5)22-16-17-24(19-22)27(25,26)23-14-12-20(4)13-15-23/h12-16H,5-8,17,19H2,1-4H3
InChIKeyXOHBNCQRAVIVJS-UHFFFAOYSA-N
MW411.64 g/mol
LogP4.54
Rot. Bonds6

About triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane

triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane (PubChem CID 135069932) has the molecular formula C23H29NO2SSi and a molecular weight of 411.64 g/mol. Its IUPAC name is triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane.

Molecular Properties

Compound Nametriethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane
PubChem CID135069932
Molecular FormulaC23H29NO2SSi
Molecular Weight411.64 g/mol
Exact Mass411.17
IUPAC Nametriethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane
SMILESC=C(C#CC#C[Si](CC)(CC)CC)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H29NO2SSi/c1-6-28(7-2,8-3)18-10-9-11-21(5)22-16-17-24(19-22)27(25,26)23-14-12-20(4)13-15-23/h12-16H,5-8,17,19H2,1-4H3
InChIKeyXOHBNCQRAVIVJS-UHFFFAOYSA-N
XLogP4.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101172518
4-methyl-N,N-bis(5-triethylsilylpenta-2,4-diynyl)benzenesulfonamide
CID 102584689
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate
CID 11380917
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
CID 177402048
1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
N,4-dimethyl-N-[3-methylidene-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-4-yl]benzenesulfonamide
CID 177490567
3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
trimethyl-[(1S,2S)-2-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopropyl]silane
CID 101388735

Frequently Asked Questions

What is the IUPAC name of triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane?
The IUPAC name of triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane (CID 135069932) is triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane.
What is the SMILES notation for triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane?
The canonical SMILES for triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane is C=C(C#CC#C[Si](CC)(CC)CC)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane?
The InChIKey is XOHBNCQRAVIVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2SSi/c1-6-28(7-2,8-3)18-10-9-11-21(5)22-16-17-24(19-22)27(25,26)23-14-12-20(4)13-15-23/h12-16H,5-8,17,19H2,1-4H3.
What are the key properties of triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane?
triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane has a molecular weight of 411.64 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane is sourced from PubChem (CID 135069932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).