2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid

C21H24N2O6S — CID 171349451

IUPAC2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
SMILESCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O6S/c1-29-18-6-2-15(3-7-18)16-10-12-23(13-11-16)30(27,28)19-8-4-17(5-9-19)21(26)22-14-20(24)25/h2-9,16H,10-14H2,1H3,(H,22,26)(H,24,25)
InChIKeyFZSQHPDWABCDCQ-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.08
Rot. Bonds7

About 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid

2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid (PubChem CID 171349451) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
PubChem CID171349451
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
SMILESCOc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O6S/c1-29-18-6-2-15(3-7-18)16-10-12-23(13-11-16)30(27,28)19-8-4-17(5-9-19)21(26)22-14-20(24)25/h2-9,16H,10-14H2,1H3,(H,22,26)(H,24,25)
InChIKeyFZSQHPDWABCDCQ-UHFFFAOYSA-N
XLogP2.08
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
methyl 3-[2-[2-[2-[2-[2-[4-[1-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]phenyl]sulfonylpiperidin-4-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 164569687
N-[(3,5-dimethoxyphenyl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46586668
N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylsulfonylbenzamide
CID 41171707
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
N-[2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 95301942
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
N'-[2-(4-methoxyanilino)acetyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 55350935
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
2-[[5-(4-phenylpiperidin-1-yl)sulfonylthiophene-3-carbonyl]amino]acetic acid
CID 171357412
N-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6005443

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid (CID 171349451) is 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid is COc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
The InChIKey is FZSQHPDWABCDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-29-18-6-2-15(3-7-18)16-10-12-23(13-11-16)30(27,28)19-8-4-17(5-9-19)21(26)22-14-20(24)25/h2-9,16H,10-14H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid?
2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid has a molecular weight of 432.50 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid is sourced from PubChem (CID 171349451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).