2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid

C17H24N2O6S — CID 120703129

IUPAC2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)O
InChIInChI=1S/C17H24N2O6S/c1-25-11-9-15(17(21)22)18-16(20)13-6-5-10-19(12-13)26(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyVWGZKZOUIHATQI-UHFFFAOYSA-N
MW384.45 g/mol
LogP0.69
Rot. Bonds8

About 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid

2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid (PubChem CID 120703129) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
PubChem CID120703129
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)O
InChIInChI=1S/C17H24N2O6S/c1-25-11-9-15(17(21)22)18-16(20)13-6-5-10-19(12-13)26(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyVWGZKZOUIHATQI-UHFFFAOYSA-N
XLogP0.69
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
(3R)-1-(benzenesulfonyl)-N-[(2R)-1-methoxybut-3-yn-2-yl]piperidine-3-carboxamide
CID 125419378
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 8022622
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
(3R)-1-(benzenesulfonyl)-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]piperidine-3-carboxamide
CID 100658335
(3S)-1-(benzenesulfonyl)-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-3-carboxamide
CID 41062120
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659950
(3R)-1-(benzenesulfonyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659942
1-(benzenesulfonyl)-N-[1-(2-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 46437870

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid (CID 120703129) is 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)O.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid?
The InChIKey is VWGZKZOUIHATQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-25-11-9-15(17(21)22)18-16(20)13-6-5-10-19(12-13)26(23,24)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid?
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid has a molecular weight of 384.45 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120703129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).