N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C36H27NO2S — CID 176780183

IUPACN-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC#Cc1ccccc1)C(C#Cc1ccccc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C36H27NO2S/c38-40(39,33-23-11-4-12-24-33)37(29-15-20-30-16-5-1-6-17-30)36(28-27-31-18-7-2-8-19-31)35-26-14-13-25-34(35)32-21-9-3-10-22-32/h1-14,16-19,21-26,36H,29H2
InChIKeyPAORXEPROHQQLG-UHFFFAOYSA-N
MW537.68 g/mol
LogP7.19
Rot. Bonds6

About N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide

N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 176780183) has the molecular formula C36H27NO2S and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID176780183
Molecular FormulaC36H27NO2S
Molecular Weight537.68 g/mol
Exact Mass537.18
IUPAC NameN-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CC#Cc1ccccc1)C(C#Cc1ccccc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C36H27NO2S/c38-40(39,33-23-11-4-12-24-33)37(29-15-20-30-16-5-1-6-17-30)36(28-27-31-18-7-2-8-19-31)35-26-14-13-25-34(35)32-21-9-3-10-22-32/h1-14,16-19,21-26,36H,29H2
InChIKeyPAORXEPROHQQLG-UHFFFAOYSA-N
XLogP7.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 57.19
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-(1-naphthalen-2-yl-3-phenylprop-2-ynyl)-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 176780206
N-(1-dibenzothiophen-4-yl-3-phenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 176780177
4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 176780215
N-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 95046460
1,3-diphenyl-N,N-di(propan-2-yl)prop-2-yn-1-amine
CID 101346242
N-formyl-N-(3-phenylprop-2-ynyl)formamide
CID 130431755
2-phenyl-3-(2-phenylethynyl)naphthalene-1,4-dione
CID 11588034
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563
N-cyclohex-2-en-1-yl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102055177
1-(dichloromethyl)-2-phenylbenzene;methane
CID 175246566

Frequently Asked Questions

What is the IUPAC name of N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 176780183) is N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide is O=S(=O)(c1ccccc1)N(CC#Cc1ccccc1)C(C#Cc1ccccc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is PAORXEPROHQQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO2S/c38-40(39,33-23-11-4-12-24-33)37(29-15-20-30-16-5-1-6-17-30)36(28-27-31-18-7-2-8-19-31)35-26-14-13-25-34(35)32-21-9-3-10-22-32/h1-14,16-19,21-26,36H,29H2.
What are the key properties of N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 537.68 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-phenyl-1-(2-phenylphenyl)prop-2-ynyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 176780183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).