4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide

C28H27NO2S — CID 176780215

IUPAC4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C(C#Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H27NO2S/c1-5-22-29(32(30,31)26-19-17-25(18-20-26)28(2,3)4)27(24-14-10-7-11-15-24)21-16-23-12-8-6-9-13-23/h1,6-15,17-20,27H,22H2,2-4H3
InChIKeyMEVHWYOCBXLMLR-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.40
Rot. Bonds5

About 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide

4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 176780215) has the molecular formula C28H27NO2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID176780215
Molecular FormulaC28H27NO2S
Molecular Weight441.60 g/mol
Exact Mass441.18
IUPAC Name4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C(C#Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H27NO2S/c1-5-22-29(32(30,31)26-19-17-25(18-20-26)28(2,3)4)27(24-14-10-7-11-15-24)21-16-23-12-8-6-9-13-23/h1,6-15,17-20,27H,22H2,2-4H3
InChIKeyMEVHWYOCBXLMLR-UHFFFAOYSA-N
XLogP5.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide (CID 176780215) is 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(C(C#Cc1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is MEVHWYOCBXLMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2S/c1-5-22-29(32(30,31)26-19-17-25(18-20-26)28(2,3)4)27(24-14-10-7-11-15-24)21-16-23-12-8-6-9-13-23/h1,6-15,17-20,27H,22H2,2-4H3.
What are the key properties of 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide?
4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 441.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1,3-diphenylprop-2-ynyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 176780215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).