N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide

C18H17ClF4N2O3S — CID 10275856

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(F)cc3C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C18H17ClF4N2O3S/c1-25-7-6-13(10-25)28-16-9-12(3-4-15(16)19)24-29(26,27)17-5-2-11(20)8-14(17)18(21,22)23/h2-5,8-9,13,24H,6-7,10H2,1H3/t13-/m1/s1
InChIKeyUJIMAJQFRLHHIB-CYBMUJFWSA-N
MW452.86 g/mol
LogP4.38
Rot. Bonds5

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 10275856) has the molecular formula C18H17ClF4N2O3S and a molecular weight of 452.86 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
PubChem CID10275856
Molecular FormulaC18H17ClF4N2O3S
Molecular Weight452.86 g/mol
Exact Mass452.06
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(F)cc3C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C18H17ClF4N2O3S/c1-25-7-6-13(10-25)28-16-9-12(3-4-15(16)19)24-29(26,27)17-5-2-11(20)8-14(17)18(21,22)23/h2-5,8-9,13,24H,6-7,10H2,1H3/t13-/m1/s1
InChIKeyUJIMAJQFRLHHIB-CYBMUJFWSA-N
XLogP4.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide (CID 10275856) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(F)cc3C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UJIMAJQFRLHHIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17ClF4N2O3S/c1-25-7-6-13(10-25)28-16-9-12(3-4-15(16)19)24-29(26,27)17-5-2-11(20)8-14(17)18(21,22)23/h2-5,8-9,13,24H,6-7,10H2,1H3/t13-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 452.86 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 10275856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).