N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide

C24H21NO2S2 — CID 175964490

IUPACN-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2cccs2)CC#CC2C=CC=CC=C2)cc1
InChIInChI=1S/C24H21NO2S2/c1-21-14-16-24(17-15-21)29(26,27)25(19-7-12-23-13-8-20-28-23)18-6-11-22-9-4-2-3-5-10-22/h2-5,8-10,13-17,20,22H,18-19H2,1H3
InChIKeyNFBZAKSAOJMRPB-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.40
Rot. Bonds4

About N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide

N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide (PubChem CID 175964490) has the molecular formula C24H21NO2S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide
PubChem CID175964490
Molecular FormulaC24H21NO2S2
Molecular Weight419.57 g/mol
Exact Mass419.10
IUPAC NameN-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2cccs2)CC#CC2C=CC=CC=C2)cc1
InChIInChI=1S/C24H21NO2S2/c1-21-14-16-24(17-15-21)29(26,27)25(19-7-12-23-13-8-20-28-23)18-6-11-22-9-4-2-3-5-10-22/h2-5,8-10,13-17,20,22H,18-19H2,1H3
InChIKeyNFBZAKSAOJMRPB-UHFFFAOYSA-N
XLogP4.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(1-phenylethyl)-N-(2-thiophen-2-ylethynyl)benzenesulfonamide
CID 134922970
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
CID 24950668
4-methyl-N-(4-methylphenyl)sulfonyl-N-thiophen-2-ylbenzenesulfonamide
CID 11165697
N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135078346
4-methyl-N,N-bis(5-triethylsilylpenta-2,4-diynyl)benzenesulfonamide
CID 102584689
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
N-(2-cyanoethyl)-4-methyl-N-[4-[(4-methylphenyl)sulfonyl-(3-pyridin-2-ylprop-2-ynyl)amino]but-2-ynyl]benzenesulfonamide
CID 46867633
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide (CID 175964490) is N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#Cc2cccs2)CC#CC2C=CC=CC=C2)cc1.
What is the InChIKey of N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide?
The InChIKey is NFBZAKSAOJMRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2S2/c1-21-14-16-24(17-15-21)29(26,27)25(19-7-12-23-13-8-20-28-23)18-6-11-22-9-4-2-3-5-10-22/h2-5,8-10,13-17,20,22H,18-19H2,1H3.
What are the key properties of N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide?
N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide has a molecular weight of 419.57 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohepta-2,4,6-trien-1-ylprop-2-ynyl)-4-methyl-N-(3-thiophen-2-ylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 175964490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).