4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid

C13H15N3O4S — CID 64642064

IUPAC4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid
SMILESCC(CS(C)(=O)=O)Nc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H15N3O4S/c1-8(7-21(2,19)20)14-11-9-5-3-4-6-10(9)15-16-12(11)13(17)18/h3-6,8H,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyVGOANJBLJYHYRW-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.17
Rot. Bonds5

About 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid

4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid (PubChem CID 64642064) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid
PubChem CID64642064
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid
SMILESCC(CS(C)(=O)=O)Nc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H15N3O4S/c1-8(7-21(2,19)20)14-11-9-5-3-4-6-10(9)15-16-12(11)13(17)18/h3-6,8H,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyVGOANJBLJYHYRW-UHFFFAOYSA-N
XLogP1.17
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid (CID 64642064) is 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid is CC(CS(C)(=O)=O)Nc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid?
The InChIKey is VGOANJBLJYHYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8(7-21(2,19)20)14-11-9-5-3-4-6-10(9)15-16-12(11)13(17)18/h3-6,8H,7H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid?
4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64642064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).