[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate

C18H15N3O4S — CID 18075166

IUPAC[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate
SMILESCN(c1ccc(OC(=O)c2cnccn2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15N3O4S/c1-21(26(23,24)16-5-3-2-4-6-16)14-7-9-15(10-8-14)25-18(22)17-13-19-11-12-20-17/h2-13H,1H3
InChIKeyJFYKMVWJMHQUAD-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.52
Rot. Bonds5

About [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate

[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate (PubChem CID 18075166) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate
PubChem CID18075166
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate
SMILESCN(c1ccc(OC(=O)c2cnccn2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H15N3O4S/c1-21(26(23,24)16-5-3-2-4-6-16)14-7-9-15(10-8-14)25-18(22)17-13-19-11-12-20-17/h2-13H,1H3
InChIKeyJFYKMVWJMHQUAD-UHFFFAOYSA-N
XLogP2.52
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[benzenesulfonyl(methyl)amino]phenyl] 4-methylbenzoate
CID 71904345
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
[4-[benzenesulfonyl(methyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 7750186
[4-[benzenesulfonyl(methyl)amino]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 4812581
[4-[4-(pyrazine-2-carbonyloxy)phenyl]sulfanylphenyl] pyrazine-2-carboxylate
CID 18077188
[4-[benzenesulfonyl(methyl)amino]phenyl] (E)-3-phenylprop-2-enoate
CID 7921384
N-methyl-N-[4-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10066599
N-(4-ethoxyphenyl)-N-methylpyridine-3-sulfonamide
CID 56794329
(4-methoxyphenyl) 4-[methyl(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 6503673
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
N-methyl-4-phenoxy-N-phenylbenzenesulfonamide
CID 802691
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113

Frequently Asked Questions

What is the IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate?
The IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate (CID 18075166) is [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate.
What is the SMILES notation for [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate?
The canonical SMILES for [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate is CN(c1ccc(OC(=O)c2cnccn2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate?
The InChIKey is JFYKMVWJMHQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-21(26(23,24)16-5-3-2-4-6-16)14-7-9-15(10-8-14)25-18(22)17-13-19-11-12-20-17/h2-13H,1H3.
What are the key properties of [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate?
[4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(methyl)amino]phenyl] pyrazine-2-carboxylate is sourced from PubChem (CID 18075166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).