N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide

C21H22N4O4S2 — CID 131635717

IUPACN-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide
SMILESCc1c(N(CCC2CC2)S(=O)(=O)c2ccc(C3NOC(=O)N3)nc2)sc2ccccc12
InChIInChI=1S/C21H22N4O4S2/c1-13-16-4-2-3-5-18(16)30-20(13)25(11-10-14-6-7-14)31(27,28)15-8-9-17(22-12-15)19-23-21(26)29-24-19/h2-5,8-9,12,14,19,24H,6-7,10-11H2,1H3,(H,23,26)
InChIKeyXQHSWQBVPXTSLT-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.84
Rot. Bonds7

About N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide

N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide (PubChem CID 131635717) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide
PubChem CID131635717
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide
SMILESCc1c(N(CCC2CC2)S(=O)(=O)c2ccc(C3NOC(=O)N3)nc2)sc2ccccc12
InChIInChI=1S/C21H22N4O4S2/c1-13-16-4-2-3-5-18(16)30-20(13)25(11-10-14-6-7-14)31(27,28)15-8-9-17(22-12-15)19-23-21(26)29-24-19/h2-5,8-9,12,14,19,24H,6-7,10-11H2,1H3,(H,23,26)
InChIKeyXQHSWQBVPXTSLT-UHFFFAOYSA-N
XLogP3.84
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide?
The IUPAC name of N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide (CID 131635717) is N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide is Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(C3NOC(=O)N3)nc2)sc2ccccc12.
What is the InChIKey of N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide?
The InChIKey is XQHSWQBVPXTSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-13-16-4-2-3-5-18(16)30-20(13)25(11-10-14-6-7-14)31(27,28)15-8-9-17(22-12-15)19-23-21(26)29-24-19/h2-5,8-9,12,14,19,24H,6-7,10-11H2,1H3,(H,23,26).
What are the key properties of N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide?
N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide has a molecular weight of 458.57 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-N-(3-methyl-1-benzothiophen-2-yl)-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 131635717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).