2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid

C14H17N3O4S — CID 86290102

IUPAC2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid
SMILESCc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)(=O)O
InChIInChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)
InChIKeyIPVCSECPEVHQOV-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.38
Rot. Bonds5

About 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid

2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid (PubChem CID 86290102) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid
PubChem CID86290102
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid
SMILESCc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)(=O)O
InChIInChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)
InChIKeyIPVCSECPEVHQOV-UHFFFAOYSA-N
XLogP1.38
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid (CID 86290102) is 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid is Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid?
The InChIKey is IPVCSECPEVHQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid?
2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid has a molecular weight of 323.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 86290102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).