1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide

C18H21ClN2O5S — CID 30289045

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2cc(Cl)cc3c2OCOC3)c1
InChIInChI=1S/C18H21ClN2O5S/c1-3-21(4-2)27(23,24)16-5-6-17(22)20(10-16)9-13-7-15(19)8-14-11-25-12-26-18(13)14/h5-8,10H,3-4,9,11-12H2,1-2H3
InChIKeyZAQLQPCREJVTDG-UHFFFAOYSA-N
MW412.90 g/mol
LogP2.45
Rot. Bonds6

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide (PubChem CID 30289045) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide
PubChem CID30289045
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2cc(Cl)cc3c2OCOC3)c1
InChIInChI=1S/C18H21ClN2O5S/c1-3-21(4-2)27(23,24)16-5-6-17(22)20(10-16)9-13-7-15(19)8-14-11-25-12-26-18(13)14/h5-8,10H,3-4,9,11-12H2,1-2H3
InChIKeyZAQLQPCREJVTDG-UHFFFAOYSA-N
XLogP2.45
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide (CID 30289045) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2cc(Cl)cc3c2OCOC3)c1.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide?
The InChIKey is ZAQLQPCREJVTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S/c1-3-21(4-2)27(23,24)16-5-6-17(22)20(10-16)9-13-7-15(19)8-14-11-25-12-26-18(13)14/h5-8,10H,3-4,9,11-12H2,1-2H3.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide has a molecular weight of 412.90 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N,N-diethyl-6-oxopyridine-3-sulfonamide is sourced from PubChem (CID 30289045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).