ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate

C18H22N2O6S2 — CID 11133698

IUPACethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O6S2/c1-4-26-18(21)17(19-27(22,23)15-9-5-13(2)6-10-15)20-28(24,25)16-11-7-14(3)8-12-16/h5-12,17,19-20H,4H2,1-3H3
InChIKeyHHQMIGAIDFABJY-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.45
Rot. Bonds8

About ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate

ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 11133698) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
PubChem CID11133698
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Nameethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O6S2/c1-4-26-18(21)17(19-27(22,23)15-9-5-13(2)6-10-15)20-28(24,25)16-11-7-14(3)8-12-16/h5-12,17,19-20H,4H2,1-3H3
InChIKeyHHQMIGAIDFABJY-UHFFFAOYSA-N
XLogP1.45
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-trimethylsilyloxyacetate
CID 101187677
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate
CID 54763274
ethyl 2-(cyclopropanecarbonyl)-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 102487273
ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 11729901

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate (CID 11133698) is ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate is CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is HHQMIGAIDFABJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-4-26-18(21)17(19-27(22,23)15-9-5-13(2)6-10-15)20-28(24,25)16-11-7-14(3)8-12-16/h5-12,17,19-20H,4H2,1-3H3.
What are the key properties of ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate?
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 426.52 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 11133698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).