N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide

C18H25NO4S — CID 167905956

IUPACN-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide
SMILESC=CS(=O)(=O)CCC(=O)N(c1cc(C)ccc1C)C1CCOCC1
InChIInChI=1S/C18H25NO4S/c1-4-24(21,22)12-9-18(20)19(16-7-10-23-11-8-16)17-13-14(2)5-6-15(17)3/h4-6,13,16H,1,7-12H2,2-3H3
InChIKeyVIAPBMYTWYVEQZ-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.76
Rot. Bonds6

About N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide

N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide (PubChem CID 167905956) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide
PubChem CID167905956
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC NameN-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide
SMILESC=CS(=O)(=O)CCC(=O)N(c1cc(C)ccc1C)C1CCOCC1
InChIInChI=1S/C18H25NO4S/c1-4-24(21,22)12-9-18(20)19(16-7-10-23-11-8-16)17-13-14(2)5-6-15(17)3/h4-6,13,16H,1,7-12H2,2-3H3
InChIKeyVIAPBMYTWYVEQZ-UHFFFAOYSA-N
XLogP2.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide (CID 167905956) is N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide is C=CS(=O)(=O)CCC(=O)N(c1cc(C)ccc1C)C1CCOCC1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide?
The InChIKey is VIAPBMYTWYVEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-4-24(21,22)12-9-18(20)19(16-7-10-23-11-8-16)17-13-14(2)5-6-15(17)3/h4-6,13,16H,1,7-12H2,2-3H3.
What are the key properties of N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide?
N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide has a molecular weight of 351.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-ethenylsulfonyl-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 167905956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).