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

C16H16BrF3N2O3S2 — CID 142896224

IUPAC4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(Br)cs3)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H16BrF3N2O3S2/c1-22-5-4-12(8-22)25-14-7-11(2-3-13(14)16(18,19)20)21-27(23,24)15-6-10(17)9-26-15/h2-3,6-7,9,12,21H,4-5,8H2,1H3/t12-/m1/s1
InChIKeyQHVOINWNCVXREK-GFCCVEGCSA-N
MW485.35 g/mol
LogP4.41
Rot. Bonds5

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

4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 142896224) has the molecular formula C16H16BrF3N2O3S2 and a molecular weight of 485.35 g/mol. Its IUPAC name is 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID142896224
Molecular FormulaC16H16BrF3N2O3S2
Molecular Weight485.35 g/mol
Exact Mass483.97
IUPAC Name4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(Br)cs3)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H16BrF3N2O3S2/c1-22-5-4-12(8-22)25-14-7-11(2-3-13(14)16(18,19)20)21-27(23,24)15-6-10(17)9-26-15/h2-3,6-7,9,12,21H,4-5,8H2,1H3/t12-/m1/s1
InChIKeyQHVOINWNCVXREK-GFCCVEGCSA-N
XLogP4.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 142896224) is 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(Br)cs3)ccc2C(F)(F)F)C1.
What is the InChIKey of 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is QHVOINWNCVXREK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16BrF3N2O3S2/c1-22-5-4-12(8-22)25-14-7-11(2-3-13(14)16(18,19)20)21-27(23,24)15-6-10(17)9-26-15/h2-3,6-7,9,12,21H,4-5,8H2,1H3/t12-/m1/s1.
What are the key properties of 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 485.35 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 142896224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).