N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide

C22H23NO2S — CID 141489784

IUPACN-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#Cc2ccccc2)C#CC(C)(C)C)cc1
InChIInChI=1S/C22H23NO2S/c1-18-10-14-21(15-11-18)26(24,25)23-20(16-17-22(2,3)4)13-12-19-8-6-5-7-9-19/h5-11,14-15,20,23H,1-4H3
InChIKeyNDONHTLBDRIJHV-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.74
Rot. Bonds3

About N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide

N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide (PubChem CID 141489784) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide
PubChem CID141489784
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC NameN-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#Cc2ccccc2)C#CC(C)(C)C)cc1
InChIInChI=1S/C22H23NO2S/c1-18-10-14-21(15-11-18)26(24,25)23-20(16-17-22(2,3)4)13-12-19-8-6-5-7-9-19/h5-11,14-15,20,23H,1-4H3
InChIKeyNDONHTLBDRIJHV-UHFFFAOYSA-N
XLogP3.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 23649829
N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide
CID 101486861
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
N-[(1S)-1,3-diphenylprop-2-ynyl]-4-methoxybenzenesulfonamide
CID 102410740
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
N-[5-chloro-2-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 166437309
4-methyl-N-[(1R,2S)-2-methylsulfanyl-1,2-diphenylethyl]benzenesulfonamide
CID 10971332

Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide (CID 141489784) is N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C#Cc2ccccc2)C#CC(C)(C)C)cc1.
What is the InChIKey of N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide?
The InChIKey is NDONHTLBDRIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-18-10-14-21(15-11-18)26(24,25)23-20(16-17-22(2,3)4)13-12-19-8-6-5-7-9-19/h5-11,14-15,20,23H,1-4H3.
What are the key properties of N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide?
N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide has a molecular weight of 365.50 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 141489784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).