ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate

C15H23NO4S — CID 61021456

IUPACethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H23NO4S/c1-6-20-15(17)10-16(11(2)3)21(18,19)14-9-12(4)7-8-13(14)5/h7-9,11H,6,10H2,1-5H3
InChIKeyQSNJMVSMEXXFKH-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.27
Rot. Bonds6

About ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate

ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 61021456) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
PubChem CID61021456
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H23NO4S/c1-6-20-15(17)10-16(11(2)3)21(18,19)14-9-12(4)7-8-13(14)5/h7-9,11H,6,10H2,1-5H3
InChIKeyQSNJMVSMEXXFKH-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-amino-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
CID 61127209
ethyl 2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate
CID 54901433
ethyl 2-[(3-chloro-2-fluorophenyl)sulfonyl-propan-2-ylamino]acetate
CID 61022883
ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 55854442
ethyl 2-[(3-methoxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 81265540
ethyl 2-[(3-amino-1-ethylpyrazol-4-yl)sulfonyl-propan-2-ylamino]acetate
CID 61125279
2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828649
methyl 2-[(3-amino-2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 79885046
ethyl 2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 61012540
ethyl 2-[tert-butylsulfonyl(propan-2-yl)amino]acetate
CID 62490262
N-[(2R)-butan-2-yl]-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 100780938
methyl 2-[(5-amino-2,3-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 61106640

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate (CID 61021456) is ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate is CCOC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is QSNJMVSMEXXFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-20-15(17)10-16(11(2)3)21(18,19)14-9-12(4)7-8-13(14)5/h7-9,11H,6,10H2,1-5H3.
What are the key properties of ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate?
ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 313.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 61021456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).