4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid

C12H14N4O4S — CID 64623944

IUPAC4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid
SMILESNS(=O)(=O)CCCNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C12H14N4O4S/c13-21(19,20)7-3-6-14-10-8-4-1-2-5-9(8)15-16-11(10)12(17)18/h1-2,4-5H,3,6-7H2,(H,14,15)(H,17,18)(H2,13,19,20)
InChIKeyAOIBMVYOTGBFCS-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.42
Rot. Bonds6

About 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid

4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid (PubChem CID 64623944) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid
PubChem CID64623944
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid
SMILESNS(=O)(=O)CCCNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C12H14N4O4S/c13-21(19,20)7-3-6-14-10-8-4-1-2-5-9(8)15-16-11(10)12(17)18/h1-2,4-5H,3,6-7H2,(H,14,15)(H,17,18)(H2,13,19,20)
InChIKeyAOIBMVYOTGBFCS-UHFFFAOYSA-N
XLogP0.42
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Aminocinnoline-3-carboxylic acid hydrochloride
CID 162342572
4-(2,2,2-Trifluoroethylamino)cinnoline-3-carboxylic acid
CID 64622476
4-[Methyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid
CID 64622693
4-[Ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid
CID 64622706
4-(3,3,3-Trifluoropropylamino)cinnoline-3-carboxylic acid
CID 64623126
4-(3-Fluoroanilino)cinnoline-3-carboxylic acid
CID 64623734
4-(4-Fluoroanilino)cinnoline-3-carboxylic acid
CID 64624146
4-(2-Fluoroanilino)cinnoline-3-carboxylic acid
CID 64624358
4-[Methyl(3,3,3-trifluoropropyl)amino]cinnoline-3-carboxylic acid
CID 65538258
4-[(3,3-Difluoro-2-hydroxypropyl)amino]cinnoline-3-carboxylic acid
CID 105648917
4-[(3,3,3-Trifluoro-2-hydroxypropyl)amino]cinnoline-3-carboxylic acid
CID 105648991
4-[2-(2,2-Difluoroethoxy)ethylamino]cinnoline-3-carboxylic acid
CID 105914113

Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid (CID 64623944) is 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid is NS(=O)(=O)CCCNc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid?
The InChIKey is AOIBMVYOTGBFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c13-21(19,20)7-3-6-14-10-8-4-1-2-5-9(8)15-16-11(10)12(17)18/h1-2,4-5H,3,6-7H2,(H,14,15)(H,17,18)(H2,13,19,20).
What are the key properties of 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid?
4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64623944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).