tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate

C21H28N2O8S2 — CID 175321323

IUPACtert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
SMILESCc1ccc(S(=O)(=O)ONC(CC(=O)OC(C)(C)C)NOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28N2O8S2/c1-15-6-10-17(11-7-15)32(25,26)30-22-19(14-20(24)29-21(3,4)5)23-31-33(27,28)18-12-8-16(2)9-13-18/h6-13,19,22-23H,14H2,1-5H3
InChIKeyDKWGVYGBMKOKKJ-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.48
Rot. Bonds10

About tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate

tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate (PubChem CID 175321323) has the molecular formula C21H28N2O8S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
PubChem CID175321323
Molecular FormulaC21H28N2O8S2
Molecular Weight500.60 g/mol
Exact Mass500.13
IUPAC Nametert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate
SMILESCc1ccc(S(=O)(=O)ONC(CC(=O)OC(C)(C)C)NOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28N2O8S2/c1-15-6-10-17(11-7-15)32(25,26)30-22-19(14-20(24)29-21(3,4)5)23-31-33(27,28)18-12-8-16(2)9-13-18/h6-13,19,22-23H,14H2,1-5H3
InChIKeyDKWGVYGBMKOKKJ-UHFFFAOYSA-N
XLogP2.48
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 3-amino-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87296559
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
ditert-butyl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297835
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate?
The IUPAC name of tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate (CID 175321323) is tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate.
What is the SMILES notation for tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate?
The canonical SMILES for tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate is Cc1ccc(S(=O)(=O)ONC(CC(=O)OC(C)(C)C)NOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate?
The InChIKey is DKWGVYGBMKOKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O8S2/c1-15-6-10-17(11-7-15)32(25,26)30-22-19(14-20(24)29-21(3,4)5)23-31-33(27,28)18-12-8-16(2)9-13-18/h6-13,19,22-23H,14H2,1-5H3.
What are the key properties of tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate?
tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate has a molecular weight of 500.60 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-bis[(4-methylphenyl)sulfonyloxyamino]propanoate is sourced from PubChem (CID 175321323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).