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

C24H24Cl2N4O4S — CID 170396815

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

N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 170396815) has the molecular formula C24H24Cl2N4O4S and a molecular weight of 535.45 g/mol. Its IUPAC name is N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 170396815
• Molecular Formula: C24H24Cl2N4O4S
• Molecular Weight: 535.45 g/mol
• Exact Mass: 534.09
• IUPAC Name: N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: CN(c1nccc(Oc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1)S(C)(=O)=O
• InChI: InChI=1S/C24H24Cl2N4O4S/c1-24(2,18-13-16(15-27)22(20(26)14-18)33-12-10-25)17-5-7-19(8-6-17)34-21-9-11-28-23(29-21)30(3)35(4,31)32/h5-9,11,13-14H,10,12H2,1-4H3
• InChIKey: DADMACIXSUDMFK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 105.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
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]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide (CID 170396815) is N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide is CN(c1nccc(Oc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1)S(C)(=O)=O.

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

The InChIKey is DADMACIXSUDMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4S/c1-24(2,18-13-16(15-27)22(20(26)14-18)33-12-10-25)17-5-7-19(8-6-17)34-21-9-11-28-23(29-21)30(3)35(4,31)32/h5-9,11,13-14H,10,12H2,1-4H3.

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

N-[4-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 535.45 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 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]phenoxy]pyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 170396815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).