2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide

C23H28N2O5S — CID 3144161

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H28N2O5S/c1-29-18-10-11-22(30-2)21(14-18)25(31(27,28)19-6-4-3-5-7-19)15-23(26)24-20-13-16-8-9-17(20)12-16/h3-7,10-11,14,16-17,20H,8-9,12-13,15H2,1-2H3,(H,24,26)
InChIKeyWCLDPBSWANUBMP-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.20
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide (PubChem CID 3144161) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
PubChem CID3144161
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H28N2O5S/c1-29-18-10-11-22(30-2)21(14-18)25(31(27,28)19-6-4-3-5-7-19)15-23(26)24-20-13-16-8-9-17(20)12-16/h3-7,10-11,14,16-17,20H,8-9,12-13,15H2,1-2H3,(H,24,26)
InChIKeyWCLDPBSWANUBMP-UHFFFAOYSA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide (CID 3144161) is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide is COc1ccc(OC)c(N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide?
The InChIKey is WCLDPBSWANUBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-29-18-10-11-22(30-2)21(14-18)25(31(27,28)19-6-4-3-5-7-19)15-23(26)24-20-13-16-8-9-17(20)12-16/h3-7,10-11,14,16-17,20H,8-9,12-13,15H2,1-2H3,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide?
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide has a molecular weight of 444.55 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide is sourced from PubChem (CID 3144161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).