ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate

C17H27NO5S — CID 55854442

IUPACethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C17H27NO5S/c1-7-22-17(19)11-18(12(2)3)24(20,21)15-8-9-16(14(6)10-15)23-13(4)5/h8-10,12-13H,7,11H2,1-6H3
InChIKeyNDONMOPUNSQQAL-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.74
Rot. Bonds8

About ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate

ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 55854442) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate
PubChem CID55854442
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Nameethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C17H27NO5S/c1-7-22-17(19)11-18(12(2)3)24(20,21)15-8-9-16(14(6)10-15)23-13(4)5/h8-10,12-13H,7,11H2,1-6H3
InChIKeyNDONMOPUNSQQAL-UHFFFAOYSA-N
XLogP2.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-[methyl-(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide
CID 39622713
ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetate
CID 60817410
ethyl 2-[(3-methoxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 81265540
N-(2-hydroxyethyl)-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 54879645
ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 61021456
ethyl 2-[(6-chloro-3-pyridinyl)sulfonyl-propan-2-ylamino]acetate
CID 61047092
methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 106833054
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-4-propan-2-yloxybenzenesulfonamide;hydrochloride
CID 119967344
N-(azetidin-3-yl)-N,3-dimethyl-4-propan-2-yloxybenzenesulfonamide
CID 66185704
N-ethyl-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 43258959
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39619436
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate (CID 55854442) is ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate is CCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(OC(C)C)c(C)c1.
What is the InChIKey of ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is NDONMOPUNSQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-7-22-17(19)11-18(12(2)3)24(20,21)15-8-9-16(14(6)10-15)23-13(4)5/h8-10,12-13H,7,11H2,1-6H3.
What are the key properties of ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate?
ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 357.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 55854442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).