3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide

C23H20N4O4S — CID 170393218

IUPAC3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESCOc1ccccc1-c1cnc(NS(=O)(=O)c2cccc(N)c2)nc1Oc1ccccc1
InChIInChI=1S/C23H20N4O4S/c1-30-21-13-6-5-12-19(21)20-15-25-23(26-22(20)31-17-9-3-2-4-10-17)27-32(28,29)18-11-7-8-16(24)14-18/h2-15H,24H2,1H3,(H,25,26,27)
InChIKeyMCCOPTPSXABASC-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.33
Rot. Bonds7

About 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide

3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide (PubChem CID 170393218) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
PubChem CID170393218
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESCOc1ccccc1-c1cnc(NS(=O)(=O)c2cccc(N)c2)nc1Oc1ccccc1
InChIInChI=1S/C23H20N4O4S/c1-30-21-13-6-5-12-19(21)20-15-25-23(26-22(20)31-17-9-3-2-4-10-17)27-32(28,29)18-11-7-8-16(24)14-18/h2-15H,24H2,1H3,(H,25,26,27)
InChIKeyMCCOPTPSXABASC-UHFFFAOYSA-N
XLogP4.33
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
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-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
N-[5-(4-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170393219
3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247404
3,4-dimethoxy-N-(2-phenoxypyrimidin-5-yl)benzenesulfonamide
CID 122302279
3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid
CID 163243026
4-methoxy-3-methyl-N-(2-phenoxypyrimidin-5-yl)benzenesulfonamide
CID 122302290
3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247259
3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170392697
2-amino-N-(3-methoxyphenyl)pyridine-4-sulfonamide
CID 55043864
4-amino-N-(5-ethoxy-4-methoxypyrimidin-2-yl)benzenesulfonamide
CID 3616965

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide (CID 170393218) is 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide is COc1ccccc1-c1cnc(NS(=O)(=O)c2cccc(N)c2)nc1Oc1ccccc1.
What is the InChIKey of 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide?
The InChIKey is MCCOPTPSXABASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-30-21-13-6-5-12-19(21)20-15-25-23(26-22(20)31-17-9-3-2-4-10-17)27-32(28,29)18-11-7-8-16(24)14-18/h2-15H,24H2,1H3,(H,25,26,27).
What are the key properties of 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide?
3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide has a molecular weight of 448.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-(2-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 170393218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).