2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

C16H20F2N2O5S — CID 128968675

IUPAC2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)C2CCN(S(C)(=O)=O)CC2)c(F)cc1F
InChIInChI=1S/C16H20F2N2O5S/c1-10-7-12(14(18)8-13(10)17)16(23)20(9-15(21)22)11-3-5-19(6-4-11)26(2,24)25/h7-8,11H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyQQIYNAZTJYLWIP-UHFFFAOYSA-N
MW390.41 g/mol
LogP1.22
Rot. Bonds5

About 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid

2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (PubChem CID 128968675) has the molecular formula C16H20F2N2O5S and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
PubChem CID128968675
Molecular FormulaC16H20F2N2O5S
Molecular Weight390.41 g/mol
Exact Mass390.11
IUPAC Name2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)C2CCN(S(C)(=O)=O)CC2)c(F)cc1F
InChIInChI=1S/C16H20F2N2O5S/c1-10-7-12(14(18)8-13(10)17)16(23)20(9-15(21)22)11-3-5-19(6-4-11)26(2,24)25/h7-8,11H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyQQIYNAZTJYLWIP-UHFFFAOYSA-N
XLogP1.22
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-(2,4-difluoro-5-methylbenzoyl)amino]acetic acid
CID 113396470
2-[(5-chlorofuran-2-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128968650
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 128967517
2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 154753828
2-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]acetic acid
CID 63210029
2-[cyclopropyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]acetic acid
CID 119194905
2-[cyclopropyl-[(2,5-difluoro-4-methylphenyl)carbamoyl]amino]acetic acid
CID 103586733
N-(azetidin-3-yl)-2,4-difluoro-N,5-dimethylbenzamide
CID 113396529
2-[cyclopropyl-(2-fluoro-3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 103296969
2-[cyclopropyl-(2,5-dimethylfuran-3-carbonyl)amino]acetic acid
CID 54945910
2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211140
1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone
CID 79731711

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid (CID 128968675) is 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is Cc1cc(C(=O)N(CC(=O)O)C2CCN(S(C)(=O)=O)CC2)c(F)cc1F.
What is the InChIKey of 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
The InChIKey is QQIYNAZTJYLWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O5S/c1-10-7-12(14(18)8-13(10)17)16(23)20(9-15(21)22)11-3-5-19(6-4-11)26(2,24)25/h7-8,11H,3-6,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid?
2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid has a molecular weight of 390.41 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoro-5-methylbenzoyl)-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid is sourced from PubChem (CID 128968675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).