3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide

C16H23NO4S — CID 91768285

IUPAC3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCC2CCCOC2)cc1
InChIInChI=1S/C16H23NO4S/c1-13-4-6-15(7-5-13)22(19,20)10-8-16(18)17-11-14-3-2-9-21-12-14/h4-7,14H,2-3,8-12H2,1H3,(H,17,18)
InChIKeyVNJXJSRLGBVQJC-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.70
Rot. Bonds6

About 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide

3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide (PubChem CID 91768285) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide
PubChem CID91768285
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)NCC2CCCOC2)cc1
InChIInChI=1S/C16H23NO4S/c1-13-4-6-15(7-5-13)22(19,20)10-8-16(18)17-11-14-3-2-9-21-12-14/h4-7,14H,2-3,8-12H2,1H3,(H,17,18)
InChIKeyVNJXJSRLGBVQJC-UHFFFAOYSA-N
XLogP1.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide (CID 91768285) is 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide is Cc1ccc(S(=O)(=O)CCC(=O)NCC2CCCOC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide?
The InChIKey is VNJXJSRLGBVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-4-6-15(7-5-13)22(19,20)10-8-16(18)17-11-14-3-2-9-21-12-14/h4-7,14H,2-3,8-12H2,1H3,(H,17,18).
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide?
3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide has a molecular weight of 325.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-(oxan-3-ylmethyl)propanamide is sourced from PubChem (CID 91768285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).