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

C23H17N5O3S — CID 170393200

IUPAC3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESN#Cc1ccccc1-c1cnc(NS(=O)(=O)c2cccc(N)c2)nc1Oc1ccccc1
InChIInChI=1S/C23H17N5O3S/c24-14-16-7-4-5-12-20(16)21-15-26-23(27-22(21)31-18-9-2-1-3-10-18)28-32(29,30)19-11-6-8-17(25)13-19/h1-13,15H,25H2,(H,26,27,28)
InChIKeyCUDSJIDMOPSVKP-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.19
Rot. Bonds6

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

3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide (PubChem CID 170393200) has the molecular formula C23H17N5O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is 3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
PubChem CID170393200
Molecular FormulaC23H17N5O3S
Molecular Weight443.49 g/mol
Exact Mass443.11
IUPAC Name3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESN#Cc1ccccc1-c1cnc(NS(=O)(=O)c2cccc(N)c2)nc1Oc1ccccc1
InChIInChI=1S/C23H17N5O3S/c24-14-16-7-4-5-12-20(16)21-15-26-23(27-22(21)31-18-9-2-1-3-10-18)28-32(29,30)19-11-6-8-17(25)13-19/h1-13,15H,25H2,(H,26,27,28)
InChIKeyCUDSJIDMOPSVKP-UHFFFAOYSA-N
XLogP4.19
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.19
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-methoxyphenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170393218
N-[5-(4-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170393219
3-amino-N-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
3-[2-[(3-aminophenyl)sulfonylamino]-6-chloro-5-ethylpyrimidin-4-yl]oxybenzoic acid
CID 163243026
5-amino-2-phenoxypyridine-3-carbonitrile
CID 60923162
3-cyano-N-(4-phenoxyphenyl)benzenesulfonamide
CID 40604675
5-amino-2-(3-methylsulfonylphenoxy)pyridine-3-carbonitrile
CID 60924024
3-amino-N-isoquinolin-6-ylbenzenesulfonamide
CID 122455242
3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170392697
3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247404
3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247259

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide (CID 170393200) is 3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide is N#Cc1ccccc1-c1cnc(NS(=O)(=O)c2cccc(N)c2)nc1Oc1ccccc1.
What is the InChIKey of 3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide?
The InChIKey is CUDSJIDMOPSVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3S/c24-14-16-7-4-5-12-20(16)21-15-26-23(27-22(21)31-18-9-2-1-3-10-18)28-32(29,30)19-11-6-8-17(25)13-19/h1-13,15H,25H2,(H,26,27,28).
What are the key properties of 3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide?
3-amino-N-[5-(2-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide has a molecular weight of 443.49 g/mol, XLogP of 4.19, 6 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-cyanophenyl)-4-phenoxypyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 170393200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).