5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine

C21H20F2N4O3S — CID 155530285

IUPAC5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine
SMILESCOc1ccc2c(c1)c(-c1c(C)nc(N)n1CC(F)F)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20F2N4O3S/c1-13-20(26(12-19(22)23)21(24)25-13)17-11-27(18-9-8-14(30-2)10-16(17)18)31(28,29)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H2,24,25)
InChIKeyPIHMCFVAIHYIOK-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.91
Rot. Bonds6

About 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine

5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine (PubChem CID 155530285) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine
PubChem CID155530285
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine
SMILESCOc1ccc2c(c1)c(-c1c(C)nc(N)n1CC(F)F)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20F2N4O3S/c1-13-20(26(12-19(22)23)21(24)25-13)17-11-27(18-9-8-14(30-2)10-16(17)18)31(28,29)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H2,24,25)
InChIKeyPIHMCFVAIHYIOK-UHFFFAOYSA-N
XLogP3.91
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine?
The IUPAC name of 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine (CID 155530285) is 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine?
The canonical SMILES for 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine is COc1ccc2c(c1)c(-c1c(C)nc(N)n1CC(F)F)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine?
The InChIKey is PIHMCFVAIHYIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-13-20(26(12-19(22)23)21(24)25-13)17-11-27(18-9-8-14(30-2)10-16(17)18)31(28,29)15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H2,24,25).
What are the key properties of 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine?
5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine has a molecular weight of 446.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(2,2-difluoroethyl)-4-methylimidazol-2-amine is sourced from PubChem (CID 155530285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).