4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C26H40F3N3O5S3Si — CID 66723464

IUPAC4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN(CCO[Si](C)(C)C(C)(C)C)CCC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H40F3N3O5S3Si/c1-25(2,3)41(5,6)37-17-16-32(4)15-14-20(19-38-21-10-8-7-9-11-21)31-23-13-12-22(40(30,35)36)18-24(23)39(33,34)26(27,28)29/h7-13,18,20,31H,14-17,19H2,1-6H3,(H2,30,35,36)
InChIKeyWDMJFNPXLJRJTE-UHFFFAOYSA-N
MW655.90 g/mol
LogP5.54
Rot. Bonds14

About 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 66723464) has the molecular formula C26H40F3N3O5S3Si and a molecular weight of 655.90 g/mol. Its IUPAC name is 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID66723464
Molecular FormulaC26H40F3N3O5S3Si
Molecular Weight655.90 g/mol
Exact Mass655.19
IUPAC Name4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN(CCO[Si](C)(C)C(C)(C)C)CCC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H40F3N3O5S3Si/c1-25(2,3)41(5,6)37-17-16-32(4)15-14-20(19-38-21-10-8-7-9-11-21)31-23-13-12-22(40(30,35)36)18-24(23)39(33,34)26(27,28)29/h7-13,18,20,31H,14-17,19H2,1-6H3,(H2,30,35,36)
InChIKeyWDMJFNPXLJRJTE-UHFFFAOYSA-N
XLogP5.54
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.90
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 66723464) is 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CN(CCO[Si](C)(C)C(C)(C)C)CCC(CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is WDMJFNPXLJRJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3N3O5S3Si/c1-25(2,3)41(5,6)37-17-16-32(4)15-14-20(19-38-21-10-8-7-9-11-21)31-23-13-12-22(40(30,35)36)18-24(23)39(33,34)26(27,28)29/h7-13,18,20,31H,14-17,19H2,1-6H3,(H2,30,35,36).
What are the key properties of 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 655.90 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 66723464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).