ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate

C10H16ClN3O4S — CID 54978459

IUPACethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ncn(C)c1Cl
InChIInChI=1S/C10H16ClN3O4S/c1-4-14(6-8(15)18-5-2)19(16,17)10-9(11)13(3)7-12-10/h7H,4-6H2,1-3H3
InChIKeyNKTITRMSDTXCLJ-UHFFFAOYSA-N
MW309.78 g/mol
LogP0.65
Rot. Bonds6

About ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate

ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate (PubChem CID 54978459) has the molecular formula C10H16ClN3O4S and a molecular weight of 309.78 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate
PubChem CID54978459
Molecular FormulaC10H16ClN3O4S
Molecular Weight309.78 g/mol
Exact Mass309.06
IUPAC Nameethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate
SMILESCCOC(=O)CN(CC)S(=O)(=O)c1ncn(C)c1Cl
InChIInChI=1S/C10H16ClN3O4S/c1-4-14(6-8(15)18-5-2)19(16,17)10-9(11)13(3)7-12-10/h7H,4-6H2,1-3H3
InChIKeyNKTITRMSDTXCLJ-UHFFFAOYSA-N
XLogP0.65
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate?
The IUPAC name of ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate (CID 54978459) is ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate is CCOC(=O)CN(CC)S(=O)(=O)c1ncn(C)c1Cl.
What is the InChIKey of ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate?
The InChIKey is NKTITRMSDTXCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O4S/c1-4-14(6-8(15)18-5-2)19(16,17)10-9(11)13(3)7-12-10/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate?
ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate has a molecular weight of 309.78 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-1-methylimidazol-4-yl)sulfonyl-ethylamino]acetate is sourced from PubChem (CID 54978459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).