N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide

C20H20N2O4S — CID 46529653

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc2cc(C)cnc12
InChIInChI=1S/C20H20N2O4S/c1-3-22(12-15-7-8-17-18(10-15)26-13-25-17)27(23,24)19-6-4-5-16-9-14(2)11-21-20(16)19/h4-11H,3,12-13H2,1-2H3
InChIKeyPMPSAPFTLRPFRX-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.48
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide (PubChem CID 46529653) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide
PubChem CID46529653
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide
SMILESCCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc2cc(C)cnc12
InChIInChI=1S/C20H20N2O4S/c1-3-22(12-15-7-8-17-18(10-15)26-13-25-17)27(23,24)19-6-4-5-16-9-14(2)11-21-20(16)19/h4-11H,3,12-13H2,1-2H3
InChIKeyPMPSAPFTLRPFRX-UHFFFAOYSA-N
XLogP3.48
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide (CID 46529653) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide is CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1cccc2cc(C)cnc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide?
The InChIKey is PMPSAPFTLRPFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-22(12-15-7-8-17-18(10-15)26-13-25-17)27(23,24)19-6-4-5-16-9-14(2)11-21-20(16)19/h4-11H,3,12-13H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide has a molecular weight of 384.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylquinoline-8-sulfonamide is sourced from PubChem (CID 46529653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).