2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

C18H26N2O6S — CID 120726960

IUPAC2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)c1
InChIInChI=1S/C18H26N2O6S/c1-3-26-18(23)15-7-6-13(2)16(9-15)27(24,25)20-8-4-5-14(12-20)10-19-11-17(21)22/h6-7,9,14,19H,3-5,8,10-12H2,1-2H3,(H,21,22)
InChIKeyRHLHVJZWJDTEER-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.25
Rot. Bonds8

About 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (PubChem CID 120726960) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
PubChem CID120726960
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)c1
InChIInChI=1S/C18H26N2O6S/c1-3-26-18(23)15-7-6-13(2)16(9-15)27(24,25)20-8-4-5-14(12-20)10-19-11-17(21)22/h6-7,9,14,19H,3-5,8,10-12H2,1-2H3,(H,21,22)
InChIKeyRHLHVJZWJDTEER-UHFFFAOYSA-N
XLogP1.25
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120726999
2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017
2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727051
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120894316
ethyl 4-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712093
ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120711644
2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
CID 62689914
ethyl 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methylbenzoate
CID 120714029
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726975

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (CID 120726960) is 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is CCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)c1.
What is the InChIKey of 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The InChIKey is RHLHVJZWJDTEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-3-26-18(23)15-7-6-13(2)16(9-15)27(24,25)20-8-4-5-14(12-20)10-19-11-17(21)22/h6-7,9,14,19H,3-5,8,10-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid has a molecular weight of 398.48 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 120726960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).