4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide

C26H27NO3S — CID 10982931

IUPAC4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)CCOCc2ccccc2)cc1
InChIInChI=1S/C26H27NO3S/c1-22-15-17-26(18-16-22)31(28,29)27-25(14-8-13-23-9-4-2-5-10-23)19-20-30-21-24-11-6-3-7-12-24/h2-7,9-12,15-18,25,27H,14,19-21H2,1H3
InChIKeyAVZUEIOBKRFDSX-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.69
Rot. Bonds9

About 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide

4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide (PubChem CID 10982931) has the molecular formula C26H27NO3S and a molecular weight of 433.57 g/mol. Its IUPAC name is 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide
PubChem CID10982931
Molecular FormulaC26H27NO3S
Molecular Weight433.57 g/mol
Exact Mass433.17
IUPAC Name4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)CCOCc2ccccc2)cc1
InChIInChI=1S/C26H27NO3S/c1-22-15-17-26(18-16-22)31(28,29)27-25(14-8-13-23-9-4-2-5-10-23)19-20-30-21-24-11-6-3-7-12-24/h2-7,9-12,15-18,25,27H,14,19-21H2,1H3
InChIKeyAVZUEIOBKRFDSX-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide (CID 10982931) is 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)CCOCc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide?
The InChIKey is AVZUEIOBKRFDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3S/c1-22-15-17-26(18-16-22)31(28,29)27-25(14-8-13-23-9-4-2-5-10-23)19-20-30-21-24-11-6-3-7-12-24/h2-7,9-12,15-18,25,27H,14,19-21H2,1H3.
What are the key properties of 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide?
4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide has a molecular weight of 433.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6-phenyl-1-phenylmethoxyhex-5-yn-3-yl)benzenesulfonamide is sourced from PubChem (CID 10982931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).