2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

C18H17F5N2O3S — CID 67556030

IUPAC2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2C(F)(F)F)C1
InChIInChI=1S/C18H17F5N2O3S/c1-25-7-6-13(10-25)28-16-9-12(3-4-14(16)18(21,22)23)24-29(26,27)17-8-11(19)2-5-15(17)20/h2-5,8-9,13,24H,6-7,10H2,1H3/t13-/m1/s1
InChIKeyRUGXBKLRKYNBDL-CYBMUJFWSA-N
MW436.40 g/mol
LogP3.87
Rot. Bonds5

About 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 67556030) has the molecular formula C18H17F5N2O3S and a molecular weight of 436.40 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID67556030
Molecular FormulaC18H17F5N2O3S
Molecular Weight436.40 g/mol
Exact Mass436.09
IUPAC Name2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2C(F)(F)F)C1
InChIInChI=1S/C18H17F5N2O3S/c1-25-7-6-13(10-25)28-16-9-12(3-4-14(16)18(21,22)23)24-29(26,27)17-8-11(19)2-5-15(17)20/h2-5,8-9,13,24H,6-7,10H2,1H3/t13-/m1/s1
InChIKeyRUGXBKLRKYNBDL-CYBMUJFWSA-N
XLogP3.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 67556030) is 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2C(F)(F)F)C1.
What is the InChIKey of 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is RUGXBKLRKYNBDL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17F5N2O3S/c1-25-7-6-13(10-25)28-16-9-12(3-4-14(16)18(21,22)23)24-29(26,27)17-8-11(19)2-5-15(17)20/h2-5,8-9,13,24H,6-7,10H2,1H3/t13-/m1/s1.
What are the key properties of 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 436.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 67556030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).