N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide

C24H25Cl2N5O3S — CID 146520323

About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 146520323) has the molecular formula C24H25Cl2N5O3S and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 146520323
• Molecular Formula: C24H25Cl2N5O3S
• Molecular Weight: 534.47 g/mol
• Exact Mass: 533.11
• IUPAC Name: N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(NCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C24H25Cl2N5O3S/c1-24(2,18-12-16(14-27)22(21(26)13-18)34-11-9-25)17-4-6-19(7-5-17)29-15-20-8-10-28-23(30-20)31-35(3,32)33/h4-8,10,12-13,29H,9,11,15H2,1-3H3,(H,28,30,31)
• InChIKey: HLTPHOZCPHCUAO-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide (CID 146520323) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(NCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is HLTPHOZCPHCUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3S/c1-24(2,18-12-16(14-27)22(21(26)13-18)34-11-9-25)17-4-6-19(7-5-17)29-15-20-8-10-28-23(30-20)31-35(3,32)33/h4-8,10,12-13,29H,9,11,15H2,1-3H3,(H,28,30,31).

What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 534.47 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 146520323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).