4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide

C20H23ClF3N3O3S — CID 156503911

IUPAC4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(Nc2cccc(Cl)c2N2CCOCC2)C(F)(F)F)cc1
InChIInChI=1S/C20H23ClF3N3O3S/c1-26(2)31(28,29)15-8-6-14(7-9-15)19(20(22,23)24)25-17-5-3-4-16(21)18(17)27-10-12-30-13-11-27/h3-9,19,25H,10-13H2,1-2H3
InChIKeyYOAIBBRAUZUMEK-UHFFFAOYSA-N
MW477.94 g/mol
LogP4.14
Rot. Bonds6

About 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide

4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 156503911) has the molecular formula C20H23ClF3N3O3S and a molecular weight of 477.94 g/mol. Its IUPAC name is 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID156503911
Molecular FormulaC20H23ClF3N3O3S
Molecular Weight477.94 g/mol
Exact Mass477.11
IUPAC Name4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(Nc2cccc(Cl)c2N2CCOCC2)C(F)(F)F)cc1
InChIInChI=1S/C20H23ClF3N3O3S/c1-26(2)31(28,29)15-8-6-14(7-9-15)19(20(22,23)24)25-17-5-3-4-16(21)18(17)27-10-12-30-13-11-27/h3-9,19,25H,10-13H2,1-2H3
InChIKeyYOAIBBRAUZUMEK-UHFFFAOYSA-N
XLogP4.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide (CID 156503911) is 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(Nc2cccc(Cl)c2N2CCOCC2)C(F)(F)F)cc1.
What is the InChIKey of 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YOAIBBRAUZUMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O3S/c1-26(2)31(28,29)15-8-6-14(7-9-15)19(20(22,23)24)25-17-5-3-4-16(21)18(17)27-10-12-30-13-11-27/h3-9,19,25H,10-13H2,1-2H3.
What are the key properties of 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide?
4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 477.94 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 156503911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).