N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C27H29Cl2N5O4S — CID 166044537

About N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044537) has the molecular formula C27H29Cl2N5O4S and a molecular weight of 590.53 g/mol. Its IUPAC name is N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 166044537
• Molecular Formula: C27H29Cl2N5O4S
• Molecular Weight: 590.53 g/mol
• Exact Mass: 589.13
• IUPAC Name: N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCc2cnc(NS(C)(=O)=O)nc2N2CCC2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C27H29Cl2N5O4S/c1-27(2,21-13-18(15-30)24(23(29)14-21)37-12-9-28)20-5-7-22(8-6-20)38-17-19-16-31-26(33-39(3,35)36)32-25(19)34-10-4-11-34/h5-8,13-14,16H,4,9-12,17H2,1-3H3,(H,31,32,33)
• InChIKey: ZCFAUKGTYUKRLE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 117.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 166044537) is N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2cnc(NS(C)(=O)=O)nc2N2CCC2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is ZCFAUKGTYUKRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O4S/c1-27(2,21-13-18(15-30)24(23(29)14-21)37-12-9-28)20-5-7-22(8-6-20)38-17-19-16-31-26(33-39(3,35)36)32-25(19)34-10-4-11-34/h5-8,13-14,16H,4,9-12,17H2,1-3H3,(H,31,32,33).

What are the key properties of N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 590.53 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azetidin-1-yl)-5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).