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

C16H19N3O5S — CID 139595812

IUPAC2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid
SMILESCc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)(=O)CC(=O)O
InChIInChI=1S/C16H19N3O5S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-25(23,24)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyKSASICQOQRWULF-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.99
Rot. Bonds7

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

2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid (PubChem CID 139595812) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid
PubChem CID139595812
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid
SMILESCc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)(=O)CC(=O)O
InChIInChI=1S/C16H19N3O5S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-25(23,24)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKeyKSASICQOQRWULF-UHFFFAOYSA-N
XLogP0.99
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid?
The IUPAC name of 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid (CID 139595812) is 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid.
What is the SMILES notation for 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid?
The canonical SMILES for 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid is Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid?
The InChIKey is KSASICQOQRWULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-25(23,24)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid?
2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid has a molecular weight of 365.41 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid is sourced from PubChem (CID 139595812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).