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

C25H25F3N2O4S2 — CID 10052965

IUPAC4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1cccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(O[C@@H]4CCN(C)C4)c3)cc2)c1
InChIInChI=1S/C25H25F3N2O4S2/c1-30-13-12-19(16-30)34-24-14-17(6-11-23(24)25(26,27)28)29-36(31,32)22-9-7-20(8-10-22)35-21-5-3-4-18(15-21)33-2/h3-11,14-15,19,29H,12-13,16H2,1-2H3/t19-/m1/s1
InChIKeyAIESDSHDRPXTIF-LJQANCHMSA-N
MW538.61 g/mol
LogP5.75
Rot. Bonds8

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

4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 10052965) has the molecular formula C25H25F3N2O4S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID10052965
Molecular FormulaC25H25F3N2O4S2
Molecular Weight538.61 g/mol
Exact Mass538.12
IUPAC Name4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1cccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(O[C@@H]4CCN(C)C4)c3)cc2)c1
InChIInChI=1S/C25H25F3N2O4S2/c1-30-13-12-19(16-30)34-24-14-17(6-11-23(24)25(26,27)28)29-36(31,32)22-9-7-20(8-10-22)35-21-5-3-4-18(15-21)33-2/h3-11,14-15,19,29H,12-13,16H2,1-2H3/t19-/m1/s1
InChIKeyAIESDSHDRPXTIF-LJQANCHMSA-N
XLogP5.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 10052965) is 4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is COc1cccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(O[C@@H]4CCN(C)C4)c3)cc2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is AIESDSHDRPXTIF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25F3N2O4S2/c1-30-13-12-19(16-30)34-24-14-17(6-11-23(24)25(26,27)28)29-36(31,32)22-9-7-20(8-10-22)35-21-5-3-4-18(15-21)33-2/h3-11,14-15,19,29H,12-13,16H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 538.61 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10052965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).