[3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate

C17H25F2NO5S — CID 168947786

IUPAC[3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25F2NO5S/c1-13-6-8-14(9-7-13)26(22,23)24-11-10-17(18,19)12-20(5)15(21)25-16(2,3)4/h6-9H,10-12H2,1-5H3
InChIKeyCYCSKVQEESJBBY-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.59
Rot. Bonds7

About [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate

[3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate (PubChem CID 168947786) has the molecular formula C17H25F2NO5S and a molecular weight of 393.45 g/mol. Its IUPAC name is [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate
PubChem CID168947786
Molecular FormulaC17H25F2NO5S
Molecular Weight393.45 g/mol
Exact Mass393.14
IUPAC Name[3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(F)(F)CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25F2NO5S/c1-13-6-8-14(9-7-13)26(22,23)24-11-10-17(18,19)12-20(5)15(21)25-16(2,3)4/h6-9H,10-12H2,1-5H3
InChIKeyCYCSKVQEESJBBY-UHFFFAOYSA-N
XLogP3.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
tert-butyl N-(2,2-difluoro-4-hydroxybutyl)-N-methylcarbamate
CID 172915689
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate
CID 143791774
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
CID 10050493
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate?
The IUPAC name of [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate (CID 168947786) is [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(F)(F)CN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate?
The InChIKey is CYCSKVQEESJBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO5S/c1-13-6-8-14(9-7-13)26(22,23)24-11-10-17(18,19)12-20(5)15(21)25-16(2,3)4/h6-9H,10-12H2,1-5H3.
What are the key properties of [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate?
[3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate has a molecular weight of 393.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 168947786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).