dimethyl 2-(1-anilinopropylsulfonyl)propanedioate

C14H19NO6S — CID 156704619

IUPACdimethyl 2-(1-anilinopropylsulfonyl)propanedioate
SMILESCCC(Nc1ccccc1)S(=O)(=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H19NO6S/c1-4-11(15-10-8-6-5-7-9-10)22(18,19)12(13(16)20-2)14(17)21-3/h5-9,11-12,15H,4H2,1-3H3
InChIKeyAHCKHNCHZRGKGM-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.96
Rot. Bonds7

About dimethyl 2-(1-anilinopropylsulfonyl)propanedioate

dimethyl 2-(1-anilinopropylsulfonyl)propanedioate (PubChem CID 156704619) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is dimethyl 2-(1-anilinopropylsulfonyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-anilinopropylsulfonyl)propanedioate
PubChem CID156704619
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namedimethyl 2-(1-anilinopropylsulfonyl)propanedioate
SMILESCCC(Nc1ccccc1)S(=O)(=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H19NO6S/c1-4-11(15-10-8-6-5-7-9-10)22(18,19)12(13(16)20-2)14(17)21-3/h5-9,11-12,15H,4H2,1-3H3
InChIKeyAHCKHNCHZRGKGM-UHFFFAOYSA-N
XLogP0.96
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.96
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 (2R)-2-anilinobutanoate
CID 51891380
methyl 2-anilinopentanoate
CID 60992581
methyl 2-anilinopropanoate
CID 3417283
methyl 2-anilinooctanoate
CID 54889679
ethyl (3S)-3-anilinopentanoate
CID 101375253
methyl 2-anilino-4,4-dimethylpentanoate
CID 55156393
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709
methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
ethyl (2R)-2-anilinotridecanoate
CID 155931058
diethyl 2-anilinopentanedioate
CID 138963632

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-anilinopropylsulfonyl)propanedioate?
The IUPAC name of dimethyl 2-(1-anilinopropylsulfonyl)propanedioate (CID 156704619) is dimethyl 2-(1-anilinopropylsulfonyl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-anilinopropylsulfonyl)propanedioate?
The canonical SMILES for dimethyl 2-(1-anilinopropylsulfonyl)propanedioate is CCC(Nc1ccccc1)S(=O)(=O)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(1-anilinopropylsulfonyl)propanedioate?
The InChIKey is AHCKHNCHZRGKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-4-11(15-10-8-6-5-7-9-10)22(18,19)12(13(16)20-2)14(17)21-3/h5-9,11-12,15H,4H2,1-3H3.
What are the key properties of dimethyl 2-(1-anilinopropylsulfonyl)propanedioate?
dimethyl 2-(1-anilinopropylsulfonyl)propanedioate has a molecular weight of 329.37 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-anilinopropylsulfonyl)propanedioate is sourced from PubChem (CID 156704619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).