[4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate

C21H20N4O3S — CID 176511024

IUPAC[4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate
SMILESCc1ncc2nc(C)n(Cc3ccc(OS(N)(=O)=O)cc3)c2c1-c1ccccc1
InChIInChI=1S/C21H20N4O3S/c1-14-20(17-6-4-3-5-7-17)21-19(12-23-14)24-15(2)25(21)13-16-8-10-18(11-9-16)28-29(22,26)27/h3-12H,13H2,1-2H3,(H2,22,26,27)
InChIKeyPCFQUPYJFWWFHS-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.35
Rot. Bonds5

About [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate

[4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate (PubChem CID 176511024) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate
PubChem CID176511024
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name[4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate
SMILESCc1ncc2nc(C)n(Cc3ccc(OS(N)(=O)=O)cc3)c2c1-c1ccccc1
InChIInChI=1S/C21H20N4O3S/c1-14-20(17-6-4-3-5-7-17)21-19(12-23-14)24-15(2)25(21)13-16-8-10-18(11-9-16)28-29(22,26)27/h3-12H,13H2,1-2H3,(H2,22,26,27)
InChIKeyPCFQUPYJFWWFHS-UHFFFAOYSA-N
XLogP3.35
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
CID 172554904
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate
CID 110504371
4-[(2,7-dimethylimidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]-2-fluorobenzenesulfonamide
CID 164968300
4-(1-benzyl-4,5-dimethylimidazol-2-yl)benzenesulfonamide
CID 25025229
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491446
1-[(4-methoxyphenyl)methyl]quinoxalin-2-one
CID 15497841
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
1-benzyl-2-methylimidazo[4,5-b]pyridine
CID 151866013
7-benzyl-6-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 59536508
[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate
CID 110504374
1-benzyl-4-(4-methoxyphenyl)-3-methylpyrazol-5-amine
CID 970025
3-benzyl-6-chloro-2-methylimidazo[4,5-b]pyridine
CID 135336062

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate?
The IUPAC name of [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate (CID 176511024) is [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate.
What is the SMILES notation for [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate?
The canonical SMILES for [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate is Cc1ncc2nc(C)n(Cc3ccc(OS(N)(=O)=O)cc3)c2c1-c1ccccc1.
What is the InChIKey of [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate?
The InChIKey is PCFQUPYJFWWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-20(17-6-4-3-5-7-17)21-19(12-23-14)24-15(2)25(21)13-16-8-10-18(11-9-16)28-29(22,26)27/h3-12H,13H2,1-2H3,(H2,22,26,27).
What are the key properties of [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate?
[4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate has a molecular weight of 408.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-dimethyl-7-phenylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl] sulfamate is sourced from PubChem (CID 176511024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).