N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide

C26H28Cl2N4O4S — CID 155154794

About N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide

N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide (PubChem CID 155154794) has the molecular formula C26H28Cl2N4O4S and a molecular weight of 563.51 g/mol. Its IUPAC name is N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide
• PubChem CID: 155154794
• Molecular Formula: C26H28Cl2N4O4S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1ncc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)cn1
• InChI: InChI=1S/C26H28Cl2N4O4S/c1-17(2)37(33,34)32-25-30-14-18(15-31-25)16-36-22-7-5-20(6-8-22)26(3,4)21-11-19(13-29)24(23(28)12-21)35-10-9-27/h5-8,11-12,14-15,17H,9-10,16H2,1-4H3,(H,30,31,32)
• InChIKey: JIVWEGULJFEMEG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide?

The IUPAC name of N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide (CID 155154794) is N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide.

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

The canonical SMILES for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ncc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)cn1.

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

The InChIKey is JIVWEGULJFEMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S/c1-17(2)37(33,34)32-25-30-14-18(15-31-25)16-36-22-7-5-20(6-8-22)26(3,4)21-11-19(13-29)24(23(28)12-21)35-10-9-27/h5-8,11-12,14-15,17H,9-10,16H2,1-4H3,(H,30,31,32).

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

N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide has a molecular weight of 563.51 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]propane-2-sulfonamide is sourced from PubChem (CID 155154794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).