N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide

C25H31NO4S2Si — CID 11627480

IUPACN-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
SMILESCC=C=C(CCN(CC#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31NO4S2Si/c1-6-11-23(31(27,28)24-12-8-7-9-13-24)18-20-26(19-10-21-33(3,4)5)32(29,30)25-16-14-22(2)15-17-25/h6-9,12-17H,18-20H2,1-5H3
InChIKeyUNSPQYXMCPMSSI-UHFFFAOYSA-N
MW501.75 g/mol
LogP4.79
Rot. Bonds8

About N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide

N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide (PubChem CID 11627480) has the molecular formula C25H31NO4S2Si and a molecular weight of 501.75 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
PubChem CID11627480
Molecular FormulaC25H31NO4S2Si
Molecular Weight501.75 g/mol
Exact Mass501.15
IUPAC NameN-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
SMILESCC=C=C(CCN(CC#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31NO4S2Si/c1-6-11-23(31(27,28)24-12-8-7-9-13-24)18-20-26(19-10-21-33(3,4)5)32(29,30)25-16-14-22(2)15-17-25/h6-9,12-17H,18-20H2,1-5H3
InChIKeyUNSPQYXMCPMSSI-UHFFFAOYSA-N
XLogP4.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.75
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11517249
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
CID 102343046
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 102175793
N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide
CID 46192647
N-[(Z)-4-[dimethyl(phenyl)silyl]but-3-enyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 101488130
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
4-methyl-N,N-bis(5-triethylsilylpenta-2,4-diynyl)benzenesulfonamide
CID 102584689

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide (CID 11627480) is N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide is CC=C=C(CCN(CC#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide?
The InChIKey is UNSPQYXMCPMSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S2Si/c1-6-11-23(31(27,28)24-12-8-7-9-13-24)18-20-26(19-10-21-33(3,4)5)32(29,30)25-16-14-22(2)15-17-25/h6-9,12-17H,18-20H2,1-5H3.
What are the key properties of N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide?
N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide has a molecular weight of 501.75 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 11627480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).