tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate

C19H29NO6S — CID 20620872

IUPACtert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
SMILESCC(N)COc1ccc(S(=O)(=O)C2(C(=O)OC(C)(C)C)CCOCC2)cc1
InChIInChI=1S/C19H29NO6S/c1-14(20)13-25-15-5-7-16(8-6-15)27(22,23)19(9-11-24-12-10-19)17(21)26-18(2,3)4/h5-8,14H,9-13,20H2,1-4H3
InChIKeyREYGQLXSQBHAQP-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.08
Rot. Bonds6

About tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate (PubChem CID 20620872) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
PubChem CID20620872
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
SMILESCC(N)COc1ccc(S(=O)(=O)C2(C(=O)OC(C)(C)C)CCOCC2)cc1
InChIInChI=1S/C19H29NO6S/c1-14(20)13-25-15-5-7-16(8-6-15)27(22,23)19(9-11-24-12-10-19)17(21)26-18(2,3)4/h5-8,14H,9-13,20H2,1-4H3
InChIKeyREYGQLXSQBHAQP-UHFFFAOYSA-N
XLogP2.08
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-(3-amino-2,2-dimethylpropoxy)phenyl]sulfonyloxane-4-carboxylate
CID 20620877
tert-butyl 4-[4-[(3-methylazetidin-3-yl)methoxy]phenyl]sulfonyloxane-4-carboxylate
CID 67554682
tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
CID 58623199
ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
CID 142895516
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185883
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
N-hydroxy-4-[4-[3-[[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoyl]amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620304
4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186365
4-[4-(3-benzylsulfonyl-2,2-dimethylpropoxy)phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620661
4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate (CID 20620872) is tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate is CC(N)COc1ccc(S(=O)(=O)C2(C(=O)OC(C)(C)C)CCOCC2)cc1.
What is the InChIKey of tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate?
The InChIKey is REYGQLXSQBHAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-14(20)13-25-15-5-7-16(8-6-15)27(22,23)19(9-11-24-12-10-19)17(21)26-18(2,3)4/h5-8,14H,9-13,20H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 20620872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).