diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate

C18H27NO6S — CID 3752840

IUPACdiethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C(C)(C)CC)cc1)C(=O)OCC
InChIInChI=1S/C18H27NO6S/c1-6-18(4,5)13-9-11-14(12-10-13)26(22,23)19-15(16(20)24-7-2)17(21)25-8-3/h9-12,15,19H,6-8H2,1-5H3
InChIKeyOMOJNUUHKPPYBE-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.15
Rot. Bonds9

About diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate

diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate (PubChem CID 3752840) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate
PubChem CID3752840
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Namediethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C(C)(C)CC)cc1)C(=O)OCC
InChIInChI=1S/C18H27NO6S/c1-6-18(4,5)13-9-11-14(12-10-13)26(22,23)19-15(16(20)24-7-2)17(21)25-8-3/h9-12,15,19H,6-8H2,1-5H3
InChIKeyOMOJNUUHKPPYBE-UHFFFAOYSA-N
XLogP2.15
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-acetylphenyl)sulfonylamino]propanedioate
CID 5224259
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
CID 5007632
ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-2-phenylacetate
CID 5009964
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
N-hydroxy-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]acetamide
CID 58835324
4-(2-methylbutan-2-yl)-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3305277
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate?
The IUPAC name of diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate (CID 3752840) is diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate?
The canonical SMILES for diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate is CCOC(=O)C(NS(=O)(=O)c1ccc(C(C)(C)CC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate?
The InChIKey is OMOJNUUHKPPYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-6-18(4,5)13-9-11-14(12-10-13)26(22,23)19-15(16(20)24-7-2)17(21)25-8-3/h9-12,15,19H,6-8H2,1-5H3.
What are the key properties of diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate?
diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate has a molecular weight of 385.48 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]propanedioate is sourced from PubChem (CID 3752840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).