2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

C20H24N2O4S — CID 120726975

IUPAC2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C20H24N2O4S/c23-20(24)14-21-13-16-5-4-12-22(15-16)27(25,26)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h1-3,6-11,16,21H,4-5,12-15H2,(H,23,24)
InChIKeyFCQNTZAEXCPVLG-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.43
Rot. Bonds7

About 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (PubChem CID 120726975) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
PubChem CID120726975
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C20H24N2O4S/c23-20(24)14-21-13-16-5-4-12-22(15-16)27(25,26)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h1-3,6-11,16,21H,4-5,12-15H2,(H,23,24)
InChIKeyFCQNTZAEXCPVLG-UHFFFAOYSA-N
XLogP2.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120894316
N-[[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-1-amine
CID 63879807
2-[1-(benzenesulfonyl)piperidin-3-yl]-N-piperidin-1-ylacetamide
CID 24962602
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058
N-methyl-1-[1-(3-phenylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 120998970
N-[[(3R)-1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]benzamide
CID 92901350
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (CID 120726975) is 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The InChIKey is FCQNTZAEXCPVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c23-20(24)14-21-13-16-5-4-12-22(15-16)27(25,26)19-10-8-18(9-11-19)17-6-2-1-3-7-17/h1-3,6-11,16,21H,4-5,12-15H2,(H,23,24).
What are the key properties of 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid has a molecular weight of 388.49 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 120726975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).