3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid

C19H17ClN4O5S — CID 163243026

IUPAC3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid
SMILESCCc1c(Cl)nc(NS(=O)(=O)c2cccc(N)c2)nc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C19H17ClN4O5S/c1-2-15-16(20)22-19(24-30(27,28)14-8-4-6-12(21)10-14)23-17(15)29-13-7-3-5-11(9-13)18(25)26/h3-10H,2,21H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyYLXGOWMXJAVXJY-UHFFFAOYSA-N
MW448.89 g/mol
LogP3.57
Rot. Bonds7

About 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid

3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid (PubChem CID 163243026) has the molecular formula C19H17ClN4O5S and a molecular weight of 448.89 g/mol. Its IUPAC name is 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid
PubChem CID163243026
Molecular FormulaC19H17ClN4O5S
Molecular Weight448.89 g/mol
Exact Mass448.06
IUPAC Name3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid
SMILESCCc1c(Cl)nc(NS(=O)(=O)c2cccc(N)c2)nc1Oc1cccc(C(=O)O)c1
InChIInChI=1S/C19H17ClN4O5S/c1-2-15-16(20)22-19(24-30(27,28)14-8-4-6-12(21)10-14)23-17(15)29-13-7-3-5-11(9-13)18(25)26/h3-10H,2,21H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyYLXGOWMXJAVXJY-UHFFFAOYSA-N
XLogP3.57
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[5-(2-chlorophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170393217
3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170393200
3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170393218
3-amino-N-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
3-aminobenzoic acid;ethyl methanesulfonate
CID 87944736
3-[(4-ethyl-1H-pyrazol-5-yl)sulfamoyl]benzoic acid
CID 104617664
3-[(5-chloro-2-phenoxyphenyl)sulfamoyl]benzoic acid
CID 45464935
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
3-[[4-(3-aminopropoxy)-6-(2,6-dimethylphenyl)-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163242967
3-(4-ethylsulfonylphenoxy)benzoic acid
CID 61395541
3-(3-aminophenoxy)benzoic acid;2,2,2-trifluoroacetic acid
CID 162305453
3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide
CID 163246934

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid?
The IUPAC name of 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid (CID 163243026) is 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid?
The canonical SMILES for 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid is CCc1c(Cl)nc(NS(=O)(=O)c2cccc(N)c2)nc1Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid?
The InChIKey is YLXGOWMXJAVXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S/c1-2-15-16(20)22-19(24-30(27,28)14-8-4-6-12(21)10-14)23-17(15)29-13-7-3-5-11(9-13)18(25)26/h3-10H,2,21H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid?
3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid has a molecular weight of 448.89 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 163243026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).