1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide

C16H19F3N4O3S — CID 67557643

IUPAC1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H19F3N4O3S/c1-22-6-5-12(8-22)26-14-7-11(3-4-13(14)16(17,18)19)21-27(24,25)15-9-23(2)10-20-15/h3-4,7,9-10,12,21H,5-6,8H2,1-2H3/t12-/m1/s1
InChIKeyGTUNDKUATJDUME-GFCCVEGCSA-N
MW404.41 g/mol
LogP2.32
Rot. Bonds5

About 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide

1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide (PubChem CID 67557643) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide
PubChem CID67557643
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H19F3N4O3S/c1-22-6-5-12(8-22)26-14-7-11(3-4-13(14)16(17,18)19)21-27(24,25)15-9-23(2)10-20-15/h3-4,7,9-10,12,21H,5-6,8H2,1-2H3/t12-/m1/s1
InChIKeyGTUNDKUATJDUME-GFCCVEGCSA-N
XLogP2.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide (CID 67557643) is 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2C(F)(F)F)C1.
What is the InChIKey of 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide?
The InChIKey is GTUNDKUATJDUME-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-22-6-5-12(8-22)26-14-7-11(3-4-13(14)16(17,18)19)21-27(24,25)15-9-23(2)10-20-15/h3-4,7,9-10,12,21H,5-6,8H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide?
1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide has a molecular weight of 404.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide is sourced from PubChem (CID 67557643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).