N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C27H21NO2S — CID 44517972

IUPACN-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESC#Cc1ccccc1C#CCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H21NO2S/c1-3-25-14-7-8-15-26(25)16-10-22-28(21-9-13-24-11-5-4-6-12-24)31(29,30)27-19-17-23(2)18-20-27/h1,4-8,11-12,14-15,17-20H,21-22H2,2H3
InChIKeyFRJBNGXYSZQVGY-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.07
Rot. Bonds4

About N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 44517972) has the molecular formula C27H21NO2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID44517972
Molecular FormulaC27H21NO2S
Molecular Weight423.54 g/mol
Exact Mass423.13
IUPAC NameN-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESC#Cc1ccccc1C#CCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H21NO2S/c1-3-25-14-7-8-15-26(25)16-10-22-28(21-9-13-24-11-5-4-6-12-24)31(29,30)27-19-17-23(2)18-20-27/h1,4-8,11-12,14-15,17-20H,21-22H2,2H3
InChIKeyFRJBNGXYSZQVGY-UHFFFAOYSA-N
XLogP4.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
CID 162416867
CID 162416867
N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102334571
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
CID 56588558
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563
N-[(2S)-2,3-dihydroxypropyl]-4-methyl-N-[3-(4-methylphenyl)prop-2-ynyl]benzenesulfonamide
CID 24950668
N-[[(1R,5R,6S)-5-hydroxy-3,3-dimethyl-1-bicyclo[4.1.0]heptanyl]methyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 71512182
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
N-cyclohex-2-en-1-yl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102055177

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 44517972) is N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is C#Cc1ccccc1C#CCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is FRJBNGXYSZQVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2S/c1-3-25-14-7-8-15-26(25)16-10-22-28(21-9-13-24-11-5-4-6-12-24)31(29,30)27-19-17-23(2)18-20-27/h1,4-8,11-12,14-15,17-20H,21-22H2,2H3.
What are the key properties of N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 44517972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).