3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide

C12H13N5O2S — CID 64900275

IUPAC3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide
SMILESN#Cc1nnc2ccccc2c1NCCCS(N)(=O)=O
InChIInChI=1S/C12H13N5O2S/c13-8-11-12(15-6-3-7-20(14,18)19)9-4-1-2-5-10(9)16-17-11/h1-2,4-5H,3,6-7H2,(H,15,16)(H2,14,18,19)
InChIKeyDFJJSUKVVNFQSU-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.59
Rot. Bonds5

About 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide

3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide (PubChem CID 64900275) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide
PubChem CID64900275
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide
SMILESN#Cc1nnc2ccccc2c1NCCCS(N)(=O)=O
InChIInChI=1S/C12H13N5O2S/c13-8-11-12(15-6-3-7-20(14,18)19)9-4-1-2-5-10(9)16-17-11/h1-2,4-5H,3,6-7H2,(H,15,16)(H2,14,18,19)
InChIKeyDFJJSUKVVNFQSU-UHFFFAOYSA-N
XLogP0.59
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide (CID 64900275) is 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide is N#Cc1nnc2ccccc2c1NCCCS(N)(=O)=O.
What is the InChIKey of 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide?
The InChIKey is DFJJSUKVVNFQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c13-8-11-12(15-6-3-7-20(14,18)19)9-4-1-2-5-10(9)16-17-11/h1-2,4-5H,3,6-7H2,(H,15,16)(H2,14,18,19).
What are the key properties of 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide?
3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanocinnolin-4-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 64900275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).