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

C16H17F3N2O3S2 — CID 142896175

IUPAC3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(C(F)(F)F)ccc2-c2ccsc2S(N)(=O)=O)C1
InChIInChI=1S/C16H17F3N2O3S2/c1-21-6-4-11(9-21)24-14-8-10(16(17,18)19)2-3-12(14)13-5-7-25-15(13)26(20,22)23/h2-3,5,7-8,11H,4,6,9H2,1H3,(H2,20,22,23)/t11-/m1/s1
InChIKeyMNSVVIFFFCFFDC-LLVKDONJSA-N
MW406.45 g/mol
LogP3.16
Rot. Bonds4

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

3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 142896175) has the molecular formula C16H17F3N2O3S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID142896175
Molecular FormulaC16H17F3N2O3S2
Molecular Weight406.45 g/mol
Exact Mass406.06
IUPAC Name3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(C(F)(F)F)ccc2-c2ccsc2S(N)(=O)=O)C1
InChIInChI=1S/C16H17F3N2O3S2/c1-21-6-4-11(9-21)24-14-8-10(16(17,18)19)2-3-12(14)13-5-7-25-15(13)26(20,22)23/h2-3,5,7-8,11H,4,6,9H2,1H3,(H2,20,22,23)/t11-/m1/s1
InChIKeyMNSVVIFFFCFFDC-LLVKDONJSA-N
XLogP3.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[2-(2-propan-2-ylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71451457
N-[1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71456781
N-[1-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 71462179
1-(2-Thienylsulfonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
CID 50846963
N-(3-thiophen-2-ylpropyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide
CID 141000446
1-[3-(2,5-Dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
CID 8686901
1-[3-(2,5-Dimethylphenoxy)propyl]-4-thiophen-2-ylsulfonylpiperazine
CID 8686902
1-(2,5-Dimethylphenoxy)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 18086481
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]thiophene-2-sulfonamide
CID 60450209
4-(3-Ethylphenoxy)-1-thiophen-2-ylsulfonylpiperidine
CID 110420741
4-(2,5-Dimethylphenoxy)-1-thiophen-3-ylsulfonylpiperidine
CID 126807179
N-[2-(2,5-dimethylphenoxy)ethyl]-N-methylthiophene-2-sulfonamide
CID 133704645

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 142896175) is 3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(C(F)(F)F)ccc2-c2ccsc2S(N)(=O)=O)C1.
What is the InChIKey of 3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is MNSVVIFFFCFFDC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17F3N2O3S2/c1-21-6-4-11(9-21)24-14-8-10(16(17,18)19)2-3-12(14)13-5-7-25-15(13)26(20,22)23/h2-3,5,7-8,11H,4,6,9H2,1H3,(H2,20,22,23)/t11-/m1/s1.
What are the key properties of 3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 406.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 142896175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).