4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine

C21H20F2N4O3S — CID 155523121

IUPAC4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine
SMILESCOc1ccc2c(c1)c(-c1nc(NCC(F)F)[nH]c1C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20F2N4O3S/c1-13-20(26-21(25-13)24-11-19(22)23)17-12-27(18-9-8-14(30-2)10-16(17)18)31(28,29)15-6-4-3-5-7-15/h3-10,12,19H,11H2,1-2H3,(H2,24,25,26)
InChIKeyWCHJUNPRKBSVFY-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.26
Rot. Bonds7

About 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine

4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine (PubChem CID 155523121) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine
PubChem CID155523121
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine
SMILESCOc1ccc2c(c1)c(-c1nc(NCC(F)F)[nH]c1C)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20F2N4O3S/c1-13-20(26-21(25-13)24-11-19(22)23)17-12-27(18-9-8-14(30-2)10-16(17)18)31(28,29)15-6-4-3-5-7-15/h3-10,12,19H,11H2,1-2H3,(H2,24,25,26)
InChIKeyWCHJUNPRKBSVFY-UHFFFAOYSA-N
XLogP4.26
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine (CID 155523121) is 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine is COc1ccc2c(c1)c(-c1nc(NCC(F)F)[nH]c1C)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine?
The InChIKey is WCHJUNPRKBSVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-13-20(26-21(25-13)24-11-19(22)23)17-12-27(18-9-8-14(30-2)10-16(17)18)31(28,29)15-6-4-3-5-7-15/h3-10,12,19H,11H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine?
4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine has a molecular weight of 446.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N-(2,2-difluoroethyl)-5-methyl-1H-imidazol-2-amine is sourced from PubChem (CID 155523121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).