3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

C25H24ClF3N2O5S — CID 10076418

IUPAC3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(O[C@@H]4CCN(C)C4)c3)cc2Cl)c1
InChIInChI=1S/C25H24ClF3N2O5S/c1-31-11-10-19(15-31)36-24-12-16(6-8-21(24)25(27,28)29)30-37(32,33)20-7-9-23(22(26)14-20)35-18-5-3-4-17(13-18)34-2/h3-9,12-14,19,30H,10-11,15H2,1-2H3/t19-/m1/s1
InChIKeyDOLDFIWJUUZNDB-LJQANCHMSA-N
MW556.99 g/mol
LogP6.04
Rot. Bonds8

About 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 10076418) has the molecular formula C25H24ClF3N2O5S and a molecular weight of 556.99 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID10076418
Molecular FormulaC25H24ClF3N2O5S
Molecular Weight556.99 g/mol
Exact Mass556.10
IUPAC Name3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(O[C@@H]4CCN(C)C4)c3)cc2Cl)c1
InChIInChI=1S/C25H24ClF3N2O5S/c1-31-11-10-19(15-31)36-24-12-16(6-8-21(24)25(27,28)29)30-37(32,33)20-7-9-23(22(26)14-20)35-18-5-3-4-17(13-18)34-2/h3-9,12-14,19,30H,10-11,15H2,1-2H3/t19-/m1/s1
InChIKeyDOLDFIWJUUZNDB-LJQANCHMSA-N
XLogP6.04
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.99
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-phenoxy-3-(trifluoromethyl)benzenesulfonamide
CID 10099326
4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10052965
4-(2-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 67557007
4-(2-methylphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 67557728
4-(3-chloro-4-fluorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10007980
N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 22185869
N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
CID 85117320
2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10348629
4,5-dimethoxy-2-methyl-N-[3-(1-methylpyrrolidin-3-yl)oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 21023910
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide
CID 10141465
N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-phenoxythiophene-2-sulfonamide
CID 10098876
2-chloro-4-(3,4-dichlorophenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10008900

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 10076418) is 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is COc1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(O[C@@H]4CCN(C)C4)c3)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is DOLDFIWJUUZNDB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24ClF3N2O5S/c1-31-11-10-19(15-31)36-24-12-16(6-8-21(24)25(27,28)29)30-37(32,33)20-7-9-23(22(26)14-20)35-18-5-3-4-17(13-18)34-2/h3-9,12-14,19,30H,10-11,15H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 556.99 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxyphenoxy)-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10076418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).