3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

C25H23ClN4O3S — CID 170392697

IUPAC3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1-c1cc(Oc2ccc(Cl)cc2)nc(NS(=O)(=O)c2cccc(N)c2)n1
InChIInChI=1S/C25H23ClN4O3S/c1-16(2)21-8-3-4-9-22(21)23-15-24(33-19-12-10-17(26)11-13-19)29-25(28-23)30-34(31,32)20-7-5-6-18(27)14-20/h3-16H,27H2,1-2H3,(H,28,29,30)
InChIKeyMAMQRKPEHKZMGK-UHFFFAOYSA-N
MW495.00 g/mol
LogP6.10
Rot. Bonds7

About 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 170392697) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
PubChem CID170392697
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC Name3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1-c1cc(Oc2ccc(Cl)cc2)nc(NS(=O)(=O)c2cccc(N)c2)n1
InChIInChI=1S/C25H23ClN4O3S/c1-16(2)21-8-3-4-9-22(21)23-15-24(33-19-12-10-17(26)11-13-19)29-25(28-23)30-34(31,32)20-7-5-6-18(27)14-20/h3-16H,27H2,1-2H3,(H,28,29,30)
InChIKeyMAMQRKPEHKZMGK-UHFFFAOYSA-N
XLogP6.10
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247259
3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247280
3-amino-N-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247457
3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170397168
3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247404
2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170395186
N-[4-(2-chloro-6-methylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247143
N-[4-(2-hydroxyphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394424
3-amino-N-[4-chloro-6-(2-methylphenyl)-5-propan-2-ylpyrimidin-2-yl]benzenesulfonamide
CID 163246934
N-[4-methoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393410
N-[4-(4-methylphenoxy)-6-phenylpyrimidin-2-yl]benzenesulfonamide
CID 170392795

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (CID 170392697) is 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is CC(C)c1ccccc1-c1cc(Oc2ccc(Cl)cc2)nc(NS(=O)(=O)c2cccc(N)c2)n1.
What is the InChIKey of 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is MAMQRKPEHKZMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-16(2)21-8-3-4-9-22(21)23-15-24(33-19-12-10-17(26)11-13-19)29-25(28-23)30-34(31,32)20-7-5-6-18(27)14-20/h3-16H,27H2,1-2H3,(H,28,29,30).
What are the key properties of 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 495.00 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 170392697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).