tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate

C23H25F6NO5S — CID 45489635

IUPACtert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCCN(c1ccc(C(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25F6NO5S/c1-5-30(36(32,33)18-9-7-6-8-10-18)17-13-11-16(12-14-17)21(22(24,25)26,23(27,28)29)34-15-19(31)35-20(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyVDEOMOONICSCQL-UHFFFAOYSA-N
MW541.51 g/mol
LogP5.58
Rot. Bonds8

About tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate

tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (PubChem CID 45489635) has the molecular formula C23H25F6NO5S and a molecular weight of 541.51 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
PubChem CID45489635
Molecular FormulaC23H25F6NO5S
Molecular Weight541.51 g/mol
Exact Mass541.14
IUPAC Nametert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate
SMILESCCN(c1ccc(C(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25F6NO5S/c1-5-30(36(32,33)18-9-7-6-8-10-18)17-13-11-16(12-14-17)21(22(24,25)26,23(27,28)29)34-15-19(31)35-20(2,3)4/h6-14H,5,15H2,1-4H3
InChIKeyVDEOMOONICSCQL-UHFFFAOYSA-N
XLogP5.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate with MolForge

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Related Compounds

N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]benzenesulfonamide
CID 45281207
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-prop-2-enoxypropan-2-yl)phenyl]benzenesulfonamide
CID 45489655
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
N-[4-(2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 127029953
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
CID 68577697
N-[4-(1,1,2,3,3,3-hexafluoro-2-hydroxypropyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 87929763
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-nitrobenzenesulfonamide
CID 86686467
N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 12000645
4-N-ethyl-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-disulfonamide
CID 26951667
N-ethoxy-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 17481468
4-[benzenesulfonyl(ethyl)amino]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125043112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate (CID 45489635) is tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is CCN(c1ccc(C(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
The InChIKey is VDEOMOONICSCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO5S/c1-5-30(36(32,33)18-9-7-6-8-10-18)17-13-11-16(12-14-17)21(22(24,25)26,23(27,28)29)34-15-19(31)35-20(2,3)4/h6-14H,5,15H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate?
tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate has a molecular weight of 541.51 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyacetate is sourced from PubChem (CID 45489635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).