4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide

C23H30N4O3S — CID 67625068

IUPAC4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide
SMILESC=CCOC[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C23H30N4O3S/c1-5-12-30-16-20(13-17(2)3)26-31(28,29)21-8-6-19(7-9-21)15-27-18(4)25-22-14-24-11-10-23(22)27/h5-11,14,17,20,26H,1,12-13,15-16H2,2-4H3/t20-/m0/s1
InChIKeyZRZXONLFMVWOAE-FQEVSTJZSA-N
MW442.59 g/mol
LogP3.68
Rot. Bonds11

About 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide

4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide (PubChem CID 67625068) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide
PubChem CID67625068
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide
SMILESC=CCOC[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C23H30N4O3S/c1-5-12-30-16-20(13-17(2)3)26-31(28,29)21-8-6-19(7-9-21)15-27-18(4)25-22-14-24-11-10-23(22)27/h5-11,14,17,20,26H,1,12-13,15-16H2,2-4H3/t20-/m0/s1
InChIKeyZRZXONLFMVWOAE-FQEVSTJZSA-N
XLogP3.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide (CID 67625068) is 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide is C=CCOC[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide?
The InChIKey is ZRZXONLFMVWOAE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-5-12-30-16-20(13-17(2)3)26-31(28,29)21-8-6-19(7-9-21)15-27-18(4)25-22-14-24-11-10-23(22)27/h5-11,14,17,20,26H,1,12-13,15-16H2,2-4H3/t20-/m0/s1.
What are the key properties of 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide?
4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide has a molecular weight of 442.59 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 67625068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).