2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide

C12H14ClN3O4S — CID 166545076

IUPAC2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
SMILESCOCN(c1onc(C)c1C)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C12H14ClN3O4S/c1-8-9(2)15-20-12(8)16(7-19-3)21(17,18)10-5-4-6-14-11(10)13/h4-6H,7H2,1-3H3
InChIKeyIHNVVVICTADQGY-UHFFFAOYSA-N
MW331.78 g/mol
LogP2.14
Rot. Bonds5

About 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide

2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide (PubChem CID 166545076) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
PubChem CID166545076
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide
SMILESCOCN(c1onc(C)c1C)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C12H14ClN3O4S/c1-8-9(2)15-20-12(8)16(7-19-3)21(17,18)10-5-4-6-14-11(10)13/h4-6H,7H2,1-3H3
InChIKeyIHNVVVICTADQGY-UHFFFAOYSA-N
XLogP2.14
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide?
The IUPAC name of 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide (CID 166545076) is 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide?
The canonical SMILES for 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide is COCN(c1onc(C)c1C)S(=O)(=O)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide?
The InChIKey is IHNVVVICTADQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S/c1-8-9(2)15-20-12(8)16(7-19-3)21(17,18)10-5-4-6-14-11(10)13/h4-6H,7H2,1-3H3.
What are the key properties of 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide?
2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide has a molecular weight of 331.78 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(methoxymethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 166545076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).