N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C21H23NO4S2 — CID 102175793

IUPACN-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C=C(CN(CC(=C)C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23NO4S2/c1-5-19(27(23,24)20-9-7-6-8-10-20)16-22(15-17(2)3)28(25,26)21-13-11-18(4)12-14-21/h6-14H,1-2,15-16H2,3-4H3
InChIKeyQPEICMQTMPNKMR-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.70
Rot. Bonds8

About N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 102175793) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID102175793
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC NameN-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C=C(CN(CC(=C)C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H23NO4S2/c1-5-19(27(23,24)20-9-7-6-8-10-20)16-22(15-17(2)3)28(25,26)21-13-11-18(4)12-14-21/h6-14H,1-2,15-16H2,3-4H3
InChIKeyQPEICMQTMPNKMR-UHFFFAOYSA-N
XLogP3.70
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
N-[3-(benzenesulfonyl)penta-3,4-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11517249
N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzenesulfonamide
CID 162407437
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
N-[2-(benzenesulfonyl)-4-cyclopropylbuta-2,3-dienyl]-N-but-3-ynyl-4-methylbenzenesulfonamide
CID 46192647
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 162406563
4-amino-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 43119905
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-(2-bromoprop-2-enyl)-4-methyl-N-phenylbenzenesulfonamide
CID 102104553
N-(4-iodophenyl)-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 100935731
4-methyl-N,N-bis[2-(4-phenylcyclohexyl)prop-2-enyl]benzenesulfonamide
CID 101247148

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 102175793) is N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C=C(CN(CC(=C)C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is QPEICMQTMPNKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-5-19(27(23,24)20-9-7-6-8-10-20)16-22(15-17(2)3)28(25,26)21-13-11-18(4)12-14-21/h6-14H,1-2,15-16H2,3-4H3.
What are the key properties of N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 417.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 102175793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).