N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide

C21H22F5N3O4S2 — CID 3456359

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide
SMILESO=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H22F5N3O4S2/c22-20(23)34-15-5-3-14(4-6-15)28-19(30)12-27-17-11-16(35(31,32)29-9-1-2-10-29)7-8-18(17)33-13-21(24,25)26/h3-8,11,20,27H,1-2,9-10,12-13H2,(H,28,30)
InChIKeyDABDHNMVGZNITF-UHFFFAOYSA-N
MW539.55 g/mol
LogP4.78
Rot. Bonds10

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide (PubChem CID 3456359) has the molecular formula C21H22F5N3O4S2 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide
PubChem CID3456359
Molecular FormulaC21H22F5N3O4S2
Molecular Weight539.55 g/mol
Exact Mass539.10
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide
SMILESO=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C21H22F5N3O4S2/c22-20(23)34-15-5-3-14(4-6-15)28-19(30)12-27-17-11-16(35(31,32)29-9-1-2-10-29)7-8-18(17)33-13-21(24,25)26/h3-8,11,20,27H,1-2,9-10,12-13H2,(H,28,30)
InChIKeyDABDHNMVGZNITF-UHFFFAOYSA-N
XLogP4.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide (CID 3456359) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide is O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide?
The InChIKey is DABDHNMVGZNITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O4S2/c22-20(23)34-15-5-3-14(4-6-15)28-19(30)12-27-17-11-16(35(31,32)29-9-1-2-10-29)7-8-18(17)33-13-21(24,25)26/h3-8,11,20,27H,1-2,9-10,12-13H2,(H,28,30).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide has a molecular weight of 539.55 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]acetamide is sourced from PubChem (CID 3456359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).