N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide

C25H33NO3S — CID 166322938

IUPACN-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)c2ccccc21
InChIInChI=1S/C25H33NO3S/c1-17-11-12-19(24(2,3)4)16-22(17)30(28,29)26-23(27)15-18-13-14-25(5,6)21-10-8-7-9-20(18)21/h7-12,16,18H,13-15H2,1-6H3,(H,26,27)
InChIKeyXPHDIMZTICMUGQ-UHFFFAOYSA-N
MW427.61 g/mol
LogP5.34
Rot. Bonds4

About N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide

N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide (PubChem CID 166322938) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide
PubChem CID166322938
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC NameN-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)c2ccccc21
InChIInChI=1S/C25H33NO3S/c1-17-11-12-19(24(2,3)4)16-22(17)30(28,29)26-23(27)15-18-13-14-25(5,6)21-10-8-7-9-20(18)21/h7-12,16,18H,13-15H2,1-6H3,(H,26,27)
InChIKeyXPHDIMZTICMUGQ-UHFFFAOYSA-N
XLogP5.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide (CID 166322938) is N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)c2ccccc21.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide?
The InChIKey is XPHDIMZTICMUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-17-11-12-19(24(2,3)4)16-22(17)30(28,29)26-23(27)15-18-13-14-25(5,6)21-10-8-7-9-20(18)21/h7-12,16,18H,13-15H2,1-6H3,(H,26,27).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide?
N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide has a molecular weight of 427.61 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)sulfonyl-2-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide is sourced from PubChem (CID 166322938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).