N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

C19H22N4O3S2 — CID 20939787

IUPACN-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1
InChIInChI=1S/C19H22N4O3S2/c1-22(2)12-13-23(14-15-6-4-3-5-7-15)28(25,26)19-11-9-17(27-19)16-8-10-18(24)21-20-16/h3-11H,12-14H2,1-2H3,(H,21,24)
InChIKeyKBJKXUAMAHTVPO-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.25
Rot. Bonds8

About N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide

N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (PubChem CID 20939787) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
PubChem CID20939787
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
SMILESCN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1
InChIInChI=1S/C19H22N4O3S2/c1-22(2)12-13-23(14-15-6-4-3-5-7-15)28(25,26)19-11-9-17(27-19)16-8-10-18(24)21-20-16/h3-11H,12-14H2,1-2H3,(H,21,24)
InChIKeyKBJKXUAMAHTVPO-UHFFFAOYSA-N
XLogP2.25
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide (CID 20939787) is N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is CN(C)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
The InChIKey is KBJKXUAMAHTVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-22(2)12-13-23(14-15-6-4-3-5-7-15)28(25,26)19-11-9-17(27-19)16-8-10-18(24)21-20-16/h3-11H,12-14H2,1-2H3,(H,21,24).
What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide?
N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide has a molecular weight of 418.54 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)ethyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 20939787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).