methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate

C12H16N2O7S2 — CID 69412620

IUPACmethyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1
InChIInChI=1S/C12H16N2O7S2/c1-21-12(16)8-11(15)13-9-4-6-10(7-5-9)14(22(2,17)18)23(3,19)20/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyNASBNKZBMRNUEN-UHFFFAOYSA-N
MW364.40 g/mol
LogP-0.09
Rot. Bonds6

About methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate

methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate (PubChem CID 69412620) has the molecular formula C12H16N2O7S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate
PubChem CID69412620
Molecular FormulaC12H16N2O7S2
Molecular Weight364.40 g/mol
Exact Mass364.04
IUPAC Namemethyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1
InChIInChI=1S/C12H16N2O7S2/c1-21-12(16)8-11(15)13-9-4-6-10(7-5-9)14(22(2,17)18)23(3,19)20/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyNASBNKZBMRNUEN-UHFFFAOYSA-N
XLogP-0.09
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2-methoxyethoxy)anilino]-3-oxopropanoate
CID 28638031
methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate
CID 28637974
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
methyl 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoate
CID 28638135
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
N-(4-methoxyphenyl)-2-(N-methylsulfonylanilino)acetamide
CID 1360894
methyl 2-[[4-(methanesulfonamido)phenyl]carbamoylamino]acetate
CID 108875415
N-(3,4-dimethoxyphenyl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 998735
3-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-methoxyphenyl)propanamide
CID 113142426
methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 28638140

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate (CID 69412620) is methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate?
The InChIKey is NASBNKZBMRNUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7S2/c1-21-12(16)8-11(15)13-9-4-6-10(7-5-9)14(22(2,17)18)23(3,19)20/h4-7H,8H2,1-3H3,(H,13,15).
What are the key properties of methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate?
methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate has a molecular weight of 364.40 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[bis(methylsulfonyl)amino]anilino]-3-oxopropanoate is sourced from PubChem (CID 69412620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).