N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride

C20H21ClF3N5O5S2 — CID 160756730

About N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride

N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride (PubChem CID 160756730) has the molecular formula C20H21ClF3N5O5S2 and a molecular weight of 568.00 g/mol. Its IUPAC name is N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride.

Molecular Properties

• Compound Name: N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride
• PubChem CID: 160756730
• Molecular Formula: C20H21ClF3N5O5S2
• Molecular Weight: 568.00 g/mol
• Exact Mass: 567.06
• IUPAC Name: N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride
• SMILES: CS(=O)(=O)Cl.Cn1cnc2c(C#N)nc(-c3ccc(OCCCNS(C)(=O)=O)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C19H18F3N5O3S.CH3ClO2S/c1-27-11-24-18-15(10-23)26-14(9-16(18)27)12-4-5-17(13(8-12)19(20,21)22)30-7-3-6-25-31(2,28)29;1-5(2,3)4/h4-5,8-9,11,25H,3,6-7H2,1-2H3;1H3
• InChIKey: RXNKLMBCZGKDPI-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 144.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.00
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride?

The IUPAC name of N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride (CID 160756730) is N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride.

What is the SMILES notation for N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride?

The canonical SMILES for N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride is CS(=O)(=O)Cl.Cn1cnc2c(C#N)nc(-c3ccc(OCCCNS(C)(=O)=O)c(C(F)(F)F)c3)cc21.

What is the InChIKey of N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride?

The InChIKey is RXNKLMBCZGKDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S.CH3ClO2S/c1-27-11-24-18-15(10-23)26-14(9-16(18)27)12-4-5-17(13(8-12)19(20,21)22)30-7-3-6-25-31(2,28)29;1-5(2,3)4/h4-5,8-9,11,25H,3,6-7H2,1-2H3;1H3.

What are the key properties of N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride?

N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride has a molecular weight of 568.00 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]methanesulfonamide;methanesulfonyl chloride is sourced from PubChem (CID 160756730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).