3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide

C13H18N2O3S — CID 55030692

IUPAC3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide
SMILESCc1c(NCC2CCC=CO2)cccc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-10-12(6-4-7-13(10)19(14,16)17)15-9-11-5-2-3-8-18-11/h3-4,6-8,11,15H,2,5,9H2,1H3,(H2,14,16,17)
InChIKeyKHQRALJZVCJWCL-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.75
Rot. Bonds4

About 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide

3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide (PubChem CID 55030692) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide
PubChem CID55030692
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide
SMILESCc1c(NCC2CCC=CO2)cccc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-10-12(6-4-7-13(10)19(14,16)17)15-9-11-5-2-3-8-18-11/h3-4,6-8,11,15H,2,5,9H2,1H3,(H2,14,16,17)
InChIKeyKHQRALJZVCJWCL-UHFFFAOYSA-N
XLogP1.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide?
The IUPAC name of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide (CID 55030692) is 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide is Cc1c(NCC2CCC=CO2)cccc1S(N)(=O)=O.
What is the InChIKey of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide?
The InChIKey is KHQRALJZVCJWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-12(6-4-7-13(10)19(14,16)17)15-9-11-5-2-3-8-18-11/h3-4,6-8,11,15H,2,5,9H2,1H3,(H2,14,16,17).
What are the key properties of 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide?
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylbenzenesulfonamide is sourced from PubChem (CID 55030692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).