ethyl 2-[2-(propylamino)pentylsulfonyl]acetate

C12H25NO4S — CID 64674787

IUPACethyl 2-[2-(propylamino)pentylsulfonyl]acetate
SMILESCCCNC(CCC)CS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C12H25NO4S/c1-4-7-11(13-8-5-2)9-18(15,16)10-12(14)17-6-3/h11,13H,4-10H2,1-3H3
InChIKeyMKCYSPFWWIRNRP-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.13
Rot. Bonds10

About ethyl 2-[2-(propylamino)pentylsulfonyl]acetate

ethyl 2-[2-(propylamino)pentylsulfonyl]acetate (PubChem CID 64674787) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is ethyl 2-[2-(propylamino)pentylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(propylamino)pentylsulfonyl]acetate
PubChem CID64674787
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Nameethyl 2-[2-(propylamino)pentylsulfonyl]acetate
SMILESCCCNC(CCC)CS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C12H25NO4S/c1-4-7-11(13-8-5-2)9-18(15,16)10-12(14)17-6-3/h11,13H,4-10H2,1-3H3
InChIKeyMKCYSPFWWIRNRP-UHFFFAOYSA-N
XLogP1.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylpropylsulfonyl)-N-propylpentan-2-amine
CID 64647016
methyl 2-[2-(methylamino)pentylsulfonyl]acetate
CID 64675178
ethyl 2-propylsulfonylacetate
CID 21245347
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 2-dodecylsulfonylacetate
CID 71568625
ethyl 2-[3-(cyclopropylamino)-2-hydroxypropyl]sulfonylacetate
CID 113317953
(2S)-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835309
methyl 2-[2-(propylamino)pentylsulfanyl]acetate
CID 64612703
ethyl 2-[2-amino-2-(oxolan-3-yl)ethyl]sulfonylacetate
CID 104754116
1-(2-methylphenyl)sulfonyl-N-propylpentan-2-amine
CID 64674005
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
ethyl 2-(propylamino)butanoate
CID 60795885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(propylamino)pentylsulfonyl]acetate?
The IUPAC name of ethyl 2-[2-(propylamino)pentylsulfonyl]acetate (CID 64674787) is ethyl 2-[2-(propylamino)pentylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[2-(propylamino)pentylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[2-(propylamino)pentylsulfonyl]acetate is CCCNC(CCC)CS(=O)(=O)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-(propylamino)pentylsulfonyl]acetate?
The InChIKey is MKCYSPFWWIRNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-4-7-11(13-8-5-2)9-18(15,16)10-12(14)17-6-3/h11,13H,4-10H2,1-3H3.
What are the key properties of ethyl 2-[2-(propylamino)pentylsulfonyl]acetate?
ethyl 2-[2-(propylamino)pentylsulfonyl]acetate has a molecular weight of 279.40 g/mol, XLogP of 1.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(propylamino)pentylsulfonyl]acetate is sourced from PubChem (CID 64674787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).