4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid

C14H16N4O4S — CID 138997308

IUPAC4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCCNc1cnccn1
InChIInChI=1S/C14H16N4O4S/c1-10-2-3-11(14(19)20)8-12(10)23(21,22)18-7-6-17-13-9-15-4-5-16-13/h2-5,8-9,18H,6-7H2,1H3,(H,16,17)(H,19,20)
InChIKeyPFMUCDOTOUPZPU-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.87
Rot. Bonds7

About 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid

4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid (PubChem CID 138997308) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid
PubChem CID138997308
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCCNc1cnccn1
InChIInChI=1S/C14H16N4O4S/c1-10-2-3-11(14(19)20)8-12(10)23(21,22)18-7-6-17-13-9-15-4-5-16-13/h2-5,8-9,18H,6-7H2,1H3,(H,16,17)(H,19,20)
InChIKeyPFMUCDOTOUPZPU-UHFFFAOYSA-N
XLogP0.87
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.87
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-chloro-3-[2-(pyridin-2-ylamino)ethylsulfamoyl]benzoic acid
CID 45335334
3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
CID 60681289
4-methyl-3-[(3-methyl-4-pyridinyl)sulfamoyl]benzoic acid
CID 63669848
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid (CID 138997308) is 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCNc1cnccn1.
What is the InChIKey of 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid?
The InChIKey is PFMUCDOTOUPZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-10-2-3-11(14(19)20)8-12(10)23(21,22)18-7-6-17-13-9-15-4-5-16-13/h2-5,8-9,18H,6-7H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid?
4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid has a molecular weight of 336.37 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(pyrazin-2-ylamino)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 138997308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).