3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid

C16H18N4O5S — CID 14475218

IUPAC3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid
SMILESCC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)
InChIKeyPGPRBNDLCZQUST-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.92
Rot. Bonds6

About 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid

3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid (PubChem CID 14475218) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid
PubChem CID14475218
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid
SMILESCC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)
InChIKeyPGPRBNDLCZQUST-UHFFFAOYSA-N
XLogP1.92
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Hydroxy Torsemide
CID 14475217
4-[(Pyridin-3-ylmethyl)-sulfamoyl]-benzoic acid
CID 764036
3-[[4-(Pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid
CID 4848534
4'-Hydroxy Torsemide
CID 23656876
3-(Pyridine-3-sulfonamido)benzoic acid
CID 20465959
US11452717, Example 185
CID 135222712
3-[(Pyridin-4-yl)amino]benzoic acid
CID 13712475
US11452717, Example 187
CID 135222528
3-(((Pyridin-3-yl)methyl)sulfamoyl)benzoic acid
CID 2452319
4-[(Pyridin-4-yl)sulfamoyl]benzoic acid
CID 18071578
3-[(5-Fluoro-3-pyridinyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid
CID 56799293
3-[(3-Sulfamoyl-2-pyridinyl)amino]-5-(trifluoromethyl)benzoic acid
CID 134158277

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid (CID 14475218) is 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid is CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid?
The InChIKey is PGPRBNDLCZQUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23).
What are the key properties of 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid?
3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid has a molecular weight of 378.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(propan-2-ylcarbamoylsulfamoyl)-4-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 14475218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).