3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate

C17H21N2O6S- — CID 8022586

IUPAC3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)[O-])C2)cc1
InChIInChI=1S/C17H22N2O6S/c1-12(20)13-4-6-15(7-5-13)26(24,25)19-10-2-3-14(11-19)17(23)18-9-8-16(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,18,23)(H,21,22)/p-1/t14-/m0/s1
InChIKeySYBRRWSVQFCJOQ-AWEZNQCLSA-M
MW381.43 g/mol
LogP-0.45
Rot. Bonds7

About 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate

3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate (PubChem CID 8022586) has the molecular formula C17H21N2O6S- and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Name3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
PubChem CID8022586
Molecular FormulaC17H21N2O6S-
Molecular Weight381.43 g/mol
Exact Mass381.11
IUPAC Name3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)[O-])C2)cc1
InChIInChI=1S/C17H22N2O6S/c1-12(20)13-4-6-15(7-5-13)26(24,25)19-10-2-3-14(11-19)17(23)18-9-8-16(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,18,23)(H,21,22)/p-1/t14-/m0/s1
InChIKeySYBRRWSVQFCJOQ-AWEZNQCLSA-M
XLogP-0.45
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 8022587
3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119351477
N-(2-aminoethyl)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971164
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
(3S)-1-(4-chlorophenyl)sulfonyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 42535536
1-(4-acetylphenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 27556617
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
(3R)-N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156195
(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate?
The IUPAC name of 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate (CID 8022586) is 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate is CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC(=O)[O-])C2)cc1.
What is the InChIKey of 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate?
The InChIKey is SYBRRWSVQFCJOQ-AWEZNQCLSA-M. The full InChI is InChI=1S/C17H22N2O6S/c1-12(20)13-4-6-15(7-5-13)26(24,25)19-10-2-3-14(11-19)17(23)18-9-8-16(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,18,23)(H,21,22)/p-1/t14-/m0/s1.
What are the key properties of 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate?
3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate has a molecular weight of 381.43 g/mol, XLogP of -0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 8022586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).