5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C18H21F3N2O4S2 — CID 67557515

IUPAC5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCC(O)c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)s1
InChIInChI=1S/C18H21F3N2O4S2/c1-11(24)16-5-6-17(28-16)29(25,26)22-12-3-4-14(18(19,20)21)15(9-12)27-13-7-8-23(2)10-13/h3-6,9,11,13,22,24H,7-8,10H2,1-2H3/t11?,13-/m1/s1
InChIKeySSNPOPMPTJFQRI-GLGOKHISSA-N
MW450.50 g/mol
LogP3.70
Rot. Bonds6

About 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 67557515) has the molecular formula C18H21F3N2O4S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID67557515
Molecular FormulaC18H21F3N2O4S2
Molecular Weight450.50 g/mol
Exact Mass450.09
IUPAC Name5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCC(O)c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)s1
InChIInChI=1S/C18H21F3N2O4S2/c1-11(24)16-5-6-17(28-16)29(25,26)22-12-3-4-14(18(19,20)21)15(9-12)27-13-7-8-23(2)10-13/h3-6,9,11,13,22,24H,7-8,10H2,1-2H3/t11?,13-/m1/s1
InChIKeySSNPOPMPTJFQRI-GLGOKHISSA-N
XLogP3.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 67557515) is 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is CC(O)c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)s1.
What is the InChIKey of 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is SSNPOPMPTJFQRI-GLGOKHISSA-N. The full InChI is InChI=1S/C18H21F3N2O4S2/c1-11(24)16-5-6-17(28-16)29(25,26)22-12-3-4-14(18(19,20)21)15(9-12)27-13-7-8-23(2)10-13/h3-6,9,11,13,22,24H,7-8,10H2,1-2H3/t11?,13-/m1/s1.
What are the key properties of 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 450.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxyethyl)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67557515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).