N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide

C25H22F6N2O3S2 — CID 85117320

IUPACN-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3ccc(Sc4ccc(C(F)(F)F)cc4)cc3)ccc2C(F)(F)F)C1
InChIInChI=1S/C25H22F6N2O3S2/c1-33-13-12-18(15-33)36-23-14-17(4-11-22(23)25(29,30)31)32-38(34,35)21-9-7-20(8-10-21)37-19-5-2-16(3-6-19)24(26,27)28/h2-11,14,18,32H,12-13,15H2,1H3
InChIKeyLSFOGXJWWHXBRZ-UHFFFAOYSA-N
MW576.58 g/mol
LogP6.76
Rot. Bonds7

About N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide

N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (PubChem CID 85117320) has the molecular formula C25H22F6N2O3S2 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
PubChem CID85117320
Molecular FormulaC25H22F6N2O3S2
Molecular Weight576.58 g/mol
Exact Mass576.10
IUPAC NameN-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3ccc(Sc4ccc(C(F)(F)F)cc4)cc3)ccc2C(F)(F)F)C1
InChIInChI=1S/C25H22F6N2O3S2/c1-33-13-12-18(15-33)36-23-14-17(4-11-22(23)25(29,30)31)32-38(34,35)21-9-7-20(8-10-21)37-19-5-2-16(3-6-19)24(26,27)28/h2-11,14,18,32H,12-13,15H2,1H3
InChIKeyLSFOGXJWWHXBRZ-UHFFFAOYSA-N
XLogP6.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10007980
4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10052965
2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10008900
4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 67557728
4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 67557007
N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide
CID 10099326
4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 142896224
2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10348629
2,5-difluoro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 67556030
4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 21023910
1-methyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide
CID 67557643
3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10076418

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The IUPAC name of N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide (CID 85117320) is N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The canonical SMILES for N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is CN1CCC(Oc2cc(NS(=O)(=O)c3ccc(Sc4ccc(C(F)(F)F)cc4)cc3)ccc2C(F)(F)F)C1.
What is the InChIKey of N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
The InChIKey is LSFOGXJWWHXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2O3S2/c1-33-13-12-18(15-33)36-23-14-17(4-11-22(23)25(29,30)31)32-38(34,35)21-9-7-20(8-10-21)37-19-5-2-16(3-6-19)24(26,27)28/h2-11,14,18,32H,12-13,15H2,1H3.
What are the key properties of N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide?
N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide has a molecular weight of 576.58 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide is sourced from PubChem (CID 85117320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).