3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

C31H34ClN5O3S — CID 163247280

About 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 163247280) has the molecular formula C31H34ClN5O3S and a molecular weight of 592.17 g/mol. Its IUPAC name is 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
• PubChem CID: 163247280
• Molecular Formula: C31H34ClN5O3S
• Molecular Weight: 592.17 g/mol
• Exact Mass: 591.21
• IUPAC Name: 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
• SMILES: CC(C)c1ccccc1-c1cc(Oc2ccc(Cl)c(C3CCN(C)CC3)c2)nc(NS(=O)(=O)c2cccc(N)c2)n1
• InChI: InChI=1S/C31H34ClN5O3S/c1-20(2)25-9-4-5-10-26(25)29-19-30(35-31(34-29)36-41(38,39)24-8-6-7-22(33)17-24)40-23-11-12-28(32)27(18-23)21-13-15-37(3)16-14-21/h4-12,17-21H,13-16,33H2,1-3H3,(H,34,35,36)
• InChIKey: BKDJPXNGZHGCOA-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.17
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The IUPAC name of 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (CID 163247280) is 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.

What is the SMILES notation for 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The canonical SMILES for 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is CC(C)c1ccccc1-c1cc(Oc2ccc(Cl)c(C3CCN(C)CC3)c2)nc(NS(=O)(=O)c2cccc(N)c2)n1.

What is the InChIKey of 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

The InChIKey is BKDJPXNGZHGCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O3S/c1-20(2)25-9-4-5-10-26(25)29-19-30(35-31(34-29)36-41(38,39)24-8-6-7-22(33)17-24)40-23-11-12-28(32)27(18-23)21-13-15-37(3)16-14-21/h4-12,17-21H,13-16,33H2,1-3H3,(H,34,35,36).

What are the key properties of 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?

3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 592.17 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 163247280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).