2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid

C21H24N2O5S — CID 71710466

IUPAC2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O5S/c24-20(22-19(21(25)26)14-16-8-3-1-4-9-16)17-10-7-13-23(15-17)29(27,28)18-11-5-2-6-12-18/h1-6,8-9,11-12,17,19H,7,10,13-15H2,(H,22,24)(H,25,26)
InChIKeyXGOCHUKYYYWSHI-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.90
Rot. Bonds7

About 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid

2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 71710466) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID71710466
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O5S/c24-20(22-19(21(25)26)14-16-8-3-1-4-9-16)17-10-7-13-23(15-17)29(27,28)18-11-5-2-6-12-18/h1-6,8-9,11-12,17,19H,7,10,13-15H2,(H,22,24)(H,25,26)
InChIKeyXGOCHUKYYYWSHI-UHFFFAOYSA-N
XLogP1.90
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide
CID 41062120
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703129
1-(benzenesulfonyl)-N-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]piperidine-3-carboxamide
CID 73259521
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
(2R)-2-[(1-benzylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119367101
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 8022622
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 71710466) is 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is XGOCHUKYYYWSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-20(22-19(21(25)26)14-16-8-3-1-4-9-16)17-10-7-13-23(15-17)29(27,28)18-11-5-2-6-12-18/h1-6,8-9,11-12,17,19H,7,10,13-15H2,(H,22,24)(H,25,26).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid?
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 416.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71710466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).