3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide

C28H25F3N4O4S — CID 159253117

IUPAC3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C28H25F3N4O4S/c1-35(23-13-14-33-27(18-23)34-21-3-2-4-26(17-21)40(32,37)38)22-9-5-19(6-10-22)15-24(36)16-20-7-11-25(12-8-20)39-28(29,30)31/h2-14,17-18H,15-16H2,1H3,(H,33,34)(H2,32,37,38)
InChIKeyKVOAVJPEBZCFDR-UHFFFAOYSA-N
MW570.59 g/mol
LogP5.49
Rot. Bonds10

About 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide

3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 159253117) has the molecular formula C28H25F3N4O4S and a molecular weight of 570.59 g/mol. Its IUPAC name is 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide
PubChem CID159253117
Molecular FormulaC28H25F3N4O4S
Molecular Weight570.59 g/mol
Exact Mass570.15
IUPAC Name3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C28H25F3N4O4S/c1-35(23-13-14-33-27(18-23)34-21-3-2-4-26(17-21)40(32,37)38)22-9-5-19(6-10-22)15-24(36)16-20-7-11-25(12-8-20)39-28(29,30)31/h2-14,17-18H,15-16H2,1H3,(H,33,34)(H2,32,37,38)
InChIKeyKVOAVJPEBZCFDR-UHFFFAOYSA-N
XLogP5.49
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide (CID 159253117) is 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is KVOAVJPEBZCFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O4S/c1-35(23-13-14-33-27(18-23)34-21-3-2-4-26(17-21)40(32,37)38)22-9-5-19(6-10-22)15-24(36)16-20-7-11-25(12-8-20)39-28(29,30)31/h2-14,17-18H,15-16H2,1H3,(H,33,34)(H2,32,37,38).
What are the key properties of 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide?
3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 570.59 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 159253117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).