methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate

C11H14N2O4S2 — CID 106267874

IUPACmethyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(C#N)s1
InChIInChI=1S/C11H14N2O4S2/c1-8(2)13(7-10(14)17-3)19(15,16)11-5-4-9(6-12)18-11/h4-5,8H,7H2,1-3H3
InChIKeyKJIDUXYJUJOLDD-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.19
Rot. Bonds5

About methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate

methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 106267874) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate
PubChem CID106267874
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Namemethyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(C#N)s1
InChIInChI=1S/C11H14N2O4S2/c1-8(2)13(7-10(14)17-3)19(15,16)11-5-4-9(6-12)18-11/h4-5,8H,7H2,1-3H3
InChIKeyKJIDUXYJUJOLDD-UHFFFAOYSA-N
XLogP1.19
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propylamino]acetate
CID 106267875
2-[5-[(2-methoxy-2-oxoethyl)-propan-2-ylsulfamoyl]thiophen-2-yl]acetic acid
CID 60952459
5-cyano-N-propan-2-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 106267892
methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 106833054
5-cyano-N-[1-(dimethylamino)propan-2-yl]-N-ethylthiophene-2-sulfonamide
CID 106269281
2-[(5-cyanothiophen-2-yl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 106268960
methyl 2-[(2-methyl-1,3-thiazol-5-yl)sulfonyl-propan-2-ylamino]acetate
CID 113337732
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
5-cyano-N-(2-hydroxyethyl)-N-pentan-3-ylthiophene-2-sulfonamide
CID 106267815
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 106265938
5-cyano-N-methyl-N-(4-methylpentan-2-yl)thiophene-2-sulfonamide
CID 114166213
5-cyano-N-ethyl-N-methylthiophene-2-sulfonamide
CID 106267270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate (CID 106267874) is methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate is COC(=O)CN(C(C)C)S(=O)(=O)c1ccc(C#N)s1.
What is the InChIKey of methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is KJIDUXYJUJOLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-8(2)13(7-10(14)17-3)19(15,16)11-5-4-9(6-12)18-11/h4-5,8H,7H2,1-3H3.
What are the key properties of methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate?
methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 302.38 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyanothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 106267874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).