N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide

C21H26F3N5O4S — CID 23433846

IUPACN-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCOCc1nc2c(N)nc(C)cc2n1CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H26F3N5O4S/c1-3-32-13-18-28-19-17(12-14(2)27-20(19)25)29(18)11-5-4-10-26-34(30,31)16-8-6-15(7-9-16)33-21(22,23)24/h6-9,12,26H,3-5,10-11,13H2,1-2H3,(H2,25,27)
InChIKeyHICSDCQVMAQNOA-UHFFFAOYSA-N
MW501.53 g/mol
LogP3.52
Rot. Bonds11

About N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 23433846) has the molecular formula C21H26F3N5O4S and a molecular weight of 501.53 g/mol. Its IUPAC name is N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID23433846
Molecular FormulaC21H26F3N5O4S
Molecular Weight501.53 g/mol
Exact Mass501.17
IUPAC NameN-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCOCc1nc2c(N)nc(C)cc2n1CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H26F3N5O4S/c1-3-32-13-18-28-19-17(12-14(2)27-20(19)25)29(18)11-5-4-10-26-34(30,31)16-8-6-15(7-9-16)33-21(22,23)24/h6-9,12,26H,3-5,10-11,13H2,1-2H3,(H2,25,27)
InChIKeyHICSDCQVMAQNOA-UHFFFAOYSA-N
XLogP3.52
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 23433846) is N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide is CCOCc1nc2c(N)nc(C)cc2n1CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HICSDCQVMAQNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O4S/c1-3-32-13-18-28-19-17(12-14(2)27-20(19)25)29(18)11-5-4-10-26-34(30,31)16-8-6-15(7-9-16)33-21(22,23)24/h6-9,12,26H,3-5,10-11,13H2,1-2H3,(H2,25,27).
What are the key properties of N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 501.53 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-2-(ethoxymethyl)-6-methylimidazo[4,5-c]pyridin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 23433846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).