methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate

C14H18N2O4S — CID 106833054

IUPACmethyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H18N2O4S/c1-10(2)16(9-14(17)20-4)21(18,19)13-6-5-12(8-15)11(3)7-13/h5-7,10H,9H2,1-4H3
InChIKeyYULYYCCHNRGBEH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.44
Rot. Bonds5

About methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate

methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 106833054) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
PubChem CID106833054
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H18N2O4S/c1-10(2)16(9-14(17)20-4)21(18,19)13-6-5-12(8-15)11(3)7-13/h5-7,10H,9H2,1-4H3
InChIKeyYULYYCCHNRGBEH-UHFFFAOYSA-N
XLogP1.44
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-{methyl[(4-methylphenyl)sulfonyl]amino}acetate
CID 3277444
methyl (E)-3-[2-cyano-5-(dimethylsulfamoyl)phenyl]prop-2-enoate
CID 836048
Methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]acetate
CID 59847676
2-[(3,4-Dimethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 2455496
[Allyl-(toluene-4-sulfonyl)-amino]-acetic acid, methyl ester
CID 581851
Methyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 10357281
Ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
CID 56280771
Ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate
CID 56280807
Methyl 2-[cyanomethyl-(3-fluoro-4-methylphenyl)sulfonylamino]acetate
CID 56806965
Ethyl 2-[methyl-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 60213120
Ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-propylamino]acetate
CID 60246045
Methyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-propylamino]acetate
CID 60246316

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate (CID 106833054) is methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate is COC(=O)CN(C(C)C)S(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is YULYYCCHNRGBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10(2)16(9-14(17)20-4)21(18,19)13-6-5-12(8-15)11(3)7-13/h5-7,10H,9H2,1-4H3.
What are the key properties of methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate?
methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 310.38 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 106833054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).