2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

C13H17ClN2O6S — CID 128968650

IUPAC2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C13H17ClN2O6S/c1-23(20,21)15-6-4-9(5-7-15)16(8-12(17)18)13(19)10-2-3-11(14)22-10/h2-3,9H,4-8H2,1H3,(H,17,18)
InChIKeyWZTJNWCFLRFZFH-UHFFFAOYSA-N
MW364.81 g/mol
LogP0.88
Rot. Bonds5

About 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (PubChem CID 128968650) has the molecular formula C13H17ClN2O6S and a molecular weight of 364.81 g/mol. Its IUPAC name is 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
PubChem CID128968650
Molecular FormulaC13H17ClN2O6S
Molecular Weight364.81 g/mol
Exact Mass364.05
IUPAC Name2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C13H17ClN2O6S/c1-23(20,21)15-6-4-9(5-7-15)16(8-12(17)18)13(19)10-2-3-11(14)22-10/h2-3,9H,4-8H2,1H3,(H,17,18)
InChIKeyWZTJNWCFLRFZFH-UHFFFAOYSA-N
XLogP0.88
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chlorofuran-2-carbonyl)-methylamino]acetic acid
CID 28790003
2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 154753828
N-(2-bromoethyl)-5-chloro-N-cyclopropylfuran-2-carboxamide
CID 106689937
2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128968675
N-(2-amino-2-oxoethyl)-5-chloro-N-piperidin-4-ylfuran-2-carboxamide
CID 54923700
N-(4-aminocyclohexyl)-5-chloro-N-ethylfuran-2-carboxamide
CID 79116022
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128967517
2-[(5-ethylfuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211315
2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128971585
2-[cyclopropyl-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]acetic acid
CID 119194844
N-(azetidin-3-yl)-5-chloro-N-propylfuran-2-carboxamide
CID 66183740
N-cyclopropyl-1-methylsulfonyl-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 24603644

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (CID 128968650) is 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is CS(=O)(=O)N1CCC(N(CC(=O)O)C(=O)c2ccc(Cl)o2)CC1.
What is the InChIKey of 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The InChIKey is WZTJNWCFLRFZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O6S/c1-23(20,21)15-6-4-9(5-7-15)16(8-12(17)18)13(19)10-2-3-11(14)22-10/h2-3,9H,4-8H2,1H3,(H,17,18).
What are the key properties of 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid has a molecular weight of 364.81 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is sourced from PubChem (CID 128968650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).