2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

C18H24N2O6S — CID 128971585

IUPAC2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCC1c2ccccc2OC1C(=O)N(CC(=O)O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H24N2O6S/c1-12-14-5-3-4-6-15(14)26-17(12)18(23)20(11-16(21)22)13-7-9-19(10-8-13)27(2,24)25/h3-6,12-13,17H,7-11H2,1-2H3,(H,21,22)
InChIKeyQFJJJOHNVIRRFK-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.89
Rot. Bonds5

About 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (PubChem CID 128971585) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
PubChem CID128971585
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCC1c2ccccc2OC1C(=O)N(CC(=O)O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H24N2O6S/c1-12-14-5-3-4-6-15(14)26-17(12)18(23)20(11-16(21)22)13-7-9-19(10-8-13)27(2,24)25/h3-6,12-13,17H,7-11H2,1-2H3,(H,21,22)
InChIKeyQFJJJOHNVIRRFK-UHFFFAOYSA-N
XLogP0.89
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid with MolForge

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Related Compounds

2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
CID 124696109
2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128968650
2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 154753828
N-ethyl-1-methylsulfonyl-N-phenylpiperidine-4-carboxamide
CID 51320930
3-[[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid
CID 125154327
2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128968675
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128967517
N-benzyl-1-methylsulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 110700192
2-[cyclobutyl-[deuterio(9H-fluoren-9-yl)methoxy]carbonylamino]acetic acid
CID 156633500
2-[(1-methylsulfonylpiperidin-4-yl)-[3-[(3R)-oxan-3-yl]propanoyl]amino]acetic acid
CID 129343019
2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
CID 114239212
2-[cyclopropyl-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]acetic acid
CID 119195449

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (CID 128971585) is 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is CC1c2ccccc2OC1C(=O)N(CC(=O)O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The InChIKey is QFJJJOHNVIRRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-12-14-5-3-4-6-15(14)26-17(12)18(23)20(11-16(21)22)13-7-9-19(10-8-13)27(2,24)25/h3-6,12-13,17H,7-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid has a molecular weight of 396.47 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is sourced from PubChem (CID 128971585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).