3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid

C15H19N3O7S — CID 119351477

IUPAC3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O7S/c19-14(20)7-8-16-15(21)11-2-1-9-17(10-11)26(24,25)13-5-3-12(4-6-13)18(22)23/h3-6,11H,1-2,7-10H2,(H,16,21)(H,19,20)
InChIKeyLYISJVZGCCASJD-UHFFFAOYSA-N
MW385.40 g/mol
LogP0.59
Rot. Bonds7

About 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid

3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid (PubChem CID 119351477) has the molecular formula C15H19N3O7S and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
PubChem CID119351477
Molecular FormulaC15H19N3O7S
Molecular Weight385.40 g/mol
Exact Mass385.09
IUPAC Name3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O7S/c19-14(20)7-8-16-15(21)11-2-1-9-17(10-11)26(24,25)13-5-3-12(4-6-13)18(22)23/h3-6,11H,1-2,7-10H2,(H,16,21)(H,19,20)
InChIKeyLYISJVZGCCASJD-UHFFFAOYSA-N
XLogP0.59
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 8022587
3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
CID 8022586
(3S)-1-(4-chlorophenyl)sulfonyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 42535536
tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate
CID 143367493
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
1-(4-nitrophenyl)sulfonyl-N-piperidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119424562
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 6550021
(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166216907
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid (CID 119351477) is 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is LYISJVZGCCASJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7S/c19-14(20)7-8-16-15(21)11-2-1-9-17(10-11)26(24,25)13-5-3-12(4-6-13)18(22)23/h3-6,11H,1-2,7-10H2,(H,16,21)(H,19,20).
What are the key properties of 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 385.40 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119351477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).