methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

C21H20ClN3O4S — CID 163096296

IUPACmethyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20ClN3O4S/c1-29-21(26)19-11-18-20(13-25(19)30(27,28)17-5-3-2-4-6-17)24(14-23-18)12-15-7-9-16(22)10-8-15/h2-10,14,19H,11-13H2,1H3/t19-/m1/s1
InChIKeyNPMNTJZCFHXLMV-LJQANCHMSA-N
MW445.93 g/mol
LogP2.87
Rot. Bonds5

About methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate

methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 163096296) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
PubChem CID163096296
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Namemethyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
SMILESCOC(=O)[C@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20ClN3O4S/c1-29-21(26)19-11-18-20(13-25(19)30(27,28)17-5-3-2-4-6-17)24(14-23-18)12-15-7-9-16(22)10-8-15/h2-10,14,19H,11-13H2,1H3/t19-/m1/s1
InChIKeyNPMNTJZCFHXLMV-LJQANCHMSA-N
XLogP2.87
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate with MolForge

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Related Compounds

methyl (6R)-5-benzylsulfonyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162885362
methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443171
methyl 5-(benzenesulfonyl)-3-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74508041
methyl (6S)-3-benzyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745450
methyl (6R)-5-benzoyl-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162959512
methyl 3-[(4-methoxyphenyl)methyl]-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443187
methyl (6S)-3-[(4-chlorophenyl)methyl]-5-(2-methoxyacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745487
methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 14457639
methyl 3-[(4-chlorophenyl)methyl]-5-(furan-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74507982
methyl (6R)-3-[(4-chlorophenyl)methyl]-5-(4-fluorobenzoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 162821329
methyl 3-benzyl-5-(3,3-dimethylbutanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443176
methyl 3-benzyl-5-(cyclohexanecarbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443179

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate (CID 163096296) is methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)[C@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is NPMNTJZCFHXLMV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-29-21(26)19-11-18-20(13-25(19)30(27,28)17-5-3-2-4-6-17)24(14-23-18)12-15-7-9-16(22)10-8-15/h2-10,14,19H,11-13H2,1H3/t19-/m1/s1.
What are the key properties of methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate?
methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 445.93 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-5-(benzenesulfonyl)-3-[(4-chlorophenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 163096296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).