N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C15H21NO3S — CID 75375053

IUPACN-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(C)CC(C)S(=O)(=O)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C15H21NO3S/c1-10(2)8-11(3)20(18,19)16-15(17)14-9-12-6-4-5-7-13(12)14/h4-7,10-11,14H,8-9H2,1-3H3,(H,16,17)
InChIKeyPALBVTSSKBDKRS-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.21
Rot. Bonds5

About N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 75375053) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID75375053
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCC(C)CC(C)S(=O)(=O)NC(=O)C1Cc2ccccc21
InChIInChI=1S/C15H21NO3S/c1-10(2)8-11(3)20(18,19)16-15(17)14-9-12-6-4-5-7-13(12)14/h4-7,10-11,14H,8-9H2,1-3H3,(H,16,17)
InChIKeyPALBVTSSKBDKRS-UHFFFAOYSA-N
XLogP2.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 75375053) is N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CC(C)CC(C)S(=O)(=O)NC(=O)C1Cc2ccccc21.
What is the InChIKey of N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is PALBVTSSKBDKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(2)8-11(3)20(18,19)16-15(17)14-9-12-6-4-5-7-13(12)14/h4-7,10-11,14H,8-9H2,1-3H3,(H,16,17).
What are the key properties of N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 295.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentan-2-ylsulfonyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 75375053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).