N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

C21H20F3N3O3S2 — CID 10184527

IUPACN-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C21H20F3N3O3S2/c1-27-11-9-15(13-27)30-18-12-14(5-6-16(18)21(22,23)24)26-32(28,29)20-8-7-19(31-20)17-4-2-3-10-25-17/h2-8,10,12,15,26H,9,11,13H2,1H3/t15-/m0/s1
InChIKeyRHIODDJVTPXTKD-HNNXBMFYSA-N
MW483.54 g/mol
LogP4.71
Rot. Bonds6

About N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide

N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (PubChem CID 10184527) has the molecular formula C21H20F3N3O3S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
PubChem CID10184527
Molecular FormulaC21H20F3N3O3S2
Molecular Weight483.54 g/mol
Exact Mass483.09
IUPAC NameN-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESCN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C21H20F3N3O3S2/c1-27-11-9-15(13-27)30-18-12-14(5-6-16(18)21(22,23)24)26-32(28,29)20-8-7-19(31-20)17-4-2-3-10-25-17/h2-8,10,12,15,26H,9,11,13H2,1H3/t15-/m0/s1
InChIKeyRHIODDJVTPXTKD-HNNXBMFYSA-N
XLogP4.71
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide (CID 10184527) is N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is CN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)ccc2C(F)(F)F)C1.
What is the InChIKey of N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The InChIKey is RHIODDJVTPXTKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S2/c1-27-11-9-15(13-27)30-18-12-14(5-6-16(18)21(22,23)24)26-32(28,29)20-8-7-19(31-20)17-4-2-3-10-25-17/h2-8,10,12,15,26H,9,11,13H2,1H3/t15-/m0/s1.
What are the key properties of N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide?
N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide has a molecular weight of 483.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 10184527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).