N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide

C27H29NO2S — CID 102424933

IUPACN-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide
SMILESC=C=CCC(CNS(=O)(=O)c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C27H29NO2S/c1-5-6-19-27(24-13-7-21(2)8-14-24,25-15-9-22(3)10-16-25)20-28-31(29,30)26-17-11-23(4)12-18-26/h6-18,28H,1,19-20H2,2-4H3
InChIKeyPFSGXGGOGFUHBM-UHFFFAOYSA-N
MW431.60 g/mol
LogP5.61
Rot. Bonds8

About N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide

N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide (PubChem CID 102424933) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide
PubChem CID102424933
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC NameN-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide
SMILESC=C=CCC(CNS(=O)(=O)c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C27H29NO2S/c1-5-6-19-27(24-13-7-21(2)8-14-24,25-15-9-22(3)10-16-25)20-28-31(29,30)26-17-11-23(4)12-18-26/h6-18,28H,1,19-20H2,2-4H3
InChIKeyPFSGXGGOGFUHBM-UHFFFAOYSA-N
XLogP5.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide (CID 102424933) is N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide is C=C=CCC(CNS(=O)(=O)c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide?
The InChIKey is PFSGXGGOGFUHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-5-6-19-27(24-13-7-21(2)8-14-24,25-15-9-22(3)10-16-25)20-28-31(29,30)26-17-11-23(4)12-18-26/h6-18,28H,1,19-20H2,2-4H3.
What are the key properties of N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide?
N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide has a molecular weight of 431.60 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102424933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).