methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate

C11H19N3O4S — CID 79372792

IUPACmethyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate
SMILESCCn1cnc(S(=O)(=O)N(C)CCCC(=O)OC)c1
InChIInChI=1S/C11H19N3O4S/c1-4-14-8-10(12-9-14)19(16,17)13(2)7-5-6-11(15)18-3/h8-9H,4-7H2,1-3H3
InChIKeyPRKFRXWSYQBCNS-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.48
Rot. Bonds7

About methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate

methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate (PubChem CID 79372792) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate
PubChem CID79372792
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Namemethyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate
SMILESCCn1cnc(S(=O)(=O)N(C)CCCC(=O)OC)c1
InChIInChI=1S/C11H19N3O4S/c1-4-14-8-10(12-9-14)19(16,17)13(2)7-5-6-11(15)18-3/h8-9H,4-7H2,1-3H3
InChIKeyPRKFRXWSYQBCNS-UHFFFAOYSA-N
XLogP0.48
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate (CID 79372792) is methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate is CCn1cnc(S(=O)(=O)N(C)CCCC(=O)OC)c1.
What is the InChIKey of methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate?
The InChIKey is PRKFRXWSYQBCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-4-14-8-10(12-9-14)19(16,17)13(2)7-5-6-11(15)18-3/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate?
methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate has a molecular weight of 289.36 g/mol, XLogP of 0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 79372792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).