4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide

C23H32N4O3S — CID 67624609

IUPAC4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide
SMILESC=CCOC[C@@H](CC(C)C)NS(=O)(=O)c1ccc(CN2c3ccncc3NC2C)cc1
InChIInChI=1S/C23H32N4O3S/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/h5-11,14,17-18,20,25-26H,1,12-13,15-16H2,2-4H3/t18?,20-/m1/s1
InChIKeyJJARFIHHYFWJAP-ROPPNANJSA-N
MW444.60 g/mol
LogP3.76
Rot. Bonds11

About 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide

4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide (PubChem CID 67624609) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide
PubChem CID67624609
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide
SMILESC=CCOC[C@@H](CC(C)C)NS(=O)(=O)c1ccc(CN2c3ccncc3NC2C)cc1
InChIInChI=1S/C23H32N4O3S/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/h5-11,14,17-18,20,25-26H,1,12-13,15-16H2,2-4H3/t18?,20-/m1/s1
InChIKeyJJARFIHHYFWJAP-ROPPNANJSA-N
XLogP3.76
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
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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Related Compounds

N-[(2S)-1-ethoxy-3-phenylpropan-2-yl]-4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
CID 67625345
4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide
CID 67625068
ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate
CID 67624715
ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
CID 70284362
N-[1-(ethoxymethoxy)-4-methylpentan-2-yl]-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
CID 67626297
N-(1-ethoxypent-4-en-2-yl)-4-[(2-methylimidazo[4,5-c]pyridin-3-yl)methyl]benzenesulfonamide
CID 19800892
4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-(4-methyl-1-morpholin-4-ylpentan-2-yl)benzenesulfonamide
CID 67624887
4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2S)-4-methyl-1-morpholin-4-ylpentan-2-yl]benzenesulfonamide
CID 67625287
(2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 70285041
N-(1-amino-4-methylpentan-2-yl)-4-(methylsulfonylmethyl)benzenesulfonamide;hydrochloride
CID 119983408
N-(1-amino-4-methylpentan-2-yl)pyridine-3-sulfonamide
CID 63767546
butan-2-yl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]sulfonylamino]pentanoate
CID 18650910

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide (CID 67624609) is 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide is C=CCOC[C@@H](CC(C)C)NS(=O)(=O)c1ccc(CN2c3ccncc3NC2C)cc1.
What is the InChIKey of 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide?
The InChIKey is JJARFIHHYFWJAP-ROPPNANJSA-N. The full InChI is InChI=1S/C23H32N4O3S/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/h5-11,14,17-18,20,25-26H,1,12-13,15-16H2,2-4H3/t18?,20-/m1/s1.
What are the key properties of 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide?
4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide has a molecular weight of 444.60 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(2R)-4-methyl-1-prop-2-enoxypentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 67624609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).