6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide

C25H30BrN3O4S — CID 66663498

IUPAC6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NS(=O)(=O)CCCCCCBr)c(C3CC3)cc12
InChIInChI=1S/C25H30BrN3O4S/c1-16-7-9-18(10-8-16)22-21(24(30)27-2)20-15-19(17-11-12-17)23(28-25(20)33-22)29-34(31,32)14-6-4-3-5-13-26/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeySETAMGJLWXPGEC-UHFFFAOYSA-N
MW548.50 g/mol
LogP5.74
Rot. Bonds11

About 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide

6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 66663498) has the molecular formula C25H30BrN3O4S and a molecular weight of 548.50 g/mol. Its IUPAC name is 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID66663498
Molecular FormulaC25H30BrN3O4S
Molecular Weight548.50 g/mol
Exact Mass547.11
IUPAC Name6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NS(=O)(=O)CCCCCCBr)c(C3CC3)cc12
InChIInChI=1S/C25H30BrN3O4S/c1-16-7-9-18(10-8-16)22-21(24(30)27-2)20-15-19(17-11-12-17)23(28-25(20)33-22)29-34(31,32)14-6-4-3-5-13-26/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeySETAMGJLWXPGEC-UHFFFAOYSA-N
XLogP5.74
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide with MolForge

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Related Compounds

5-cyclopropyl-N-methyl-2-(4-methylphenyl)-6-(5-methylsulfonylpentylsulfonylamino)furo[2,3-b]pyridine-3-carboxamide
CID 66664414
6-[4-bromobutyl(methylsulfonyl)amino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 54575876
5-cyclopropyl-6-[[(5R)-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-5-methyl-6-oxohexyl]sulfonylamino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 66663894
5-cyclopropyl-N-methyl-2-(4-methylphenyl)-6-(nonylsulfamoylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 122472652
5-cyclopropyl-6-[3-hydroxypropyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 54575941
6-[5-aminopentyl(methylsulfonyl)amino]-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 54575944
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-(methylsulfonylmethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 66663778
5-cyclopropyl-2-(4-ethylphenyl)-6-(hexylsulfamoylmethyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 122472614
2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid
CID 66663344
5-ethyl-2-(4-fluorophenyl)-N-methyl-6-(5-propan-2-ylsulfonylpentylsulfonylamino)furo[2,3-b]pyridine-3-carboxamide
CID 66664255
5-cyclopropyl-6-[[hexyl(sulfino)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 71065812
2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-(pentylsulfamoylmethyl)furo[2,3-b]pyridine-3-carboxamide
CID 122472675

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide (CID 66663498) is 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NS(=O)(=O)CCCCCCBr)c(C3CC3)cc12.
What is the InChIKey of 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is SETAMGJLWXPGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O4S/c1-16-7-9-18(10-8-16)22-21(24(30)27-2)20-15-19(17-11-12-17)23(28-25(20)33-22)29-34(31,32)14-6-4-3-5-13-26/h7-10,15,17H,3-6,11-14H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide?
6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 548.50 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromohexylsulfonylamino)-5-cyclopropyl-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 66663498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).