(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide

C19H23N4O5S+ — CID 8512444

IUPAC(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
SMILESC[C@H](C(=O)Nc1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N4O5S/c1-15(19(24)20-16-7-3-2-4-8-16)21-11-13-22(14-12-21)29(27,28)18-10-6-5-9-17(18)23(25)26/h2-10,15H,11-14H2,1H3,(H,20,24)/p+1/t15-/m1/s1
InChIKeyZUAPZBUTLAXZET-OAHLLOKOSA-O
MW419.48 g/mol
LogP0.51
Rot. Bonds6

About (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide

(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide (PubChem CID 8512444) has the molecular formula C19H23N4O5S+ and a molecular weight of 419.48 g/mol. Its IUPAC name is (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
PubChem CID8512444
Molecular FormulaC19H23N4O5S+
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
SMILESC[C@H](C(=O)Nc1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H22N4O5S/c1-15(19(24)20-16-7-3-2-4-8-16)21-11-13-22(14-12-21)29(27,28)18-10-6-5-9-17(18)23(25)26/h2-10,15H,11-14H2,1H3,(H,20,24)/p+1/t15-/m1/s1
InChIKeyZUAPZBUTLAXZET-OAHLLOKOSA-O
XLogP0.51
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2690486
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493089
(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 2655908
N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 71903463
1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea
CID 55341524
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2442893
(2R)-2-[(2-nitrophenyl)sulfonylamino]-N-phenylpropanamide
CID 95321208
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553535

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
The IUPAC name of (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide (CID 8512444) is (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide is C[C@H](C(=O)Nc1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
The InChIKey is ZUAPZBUTLAXZET-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H22N4O5S/c1-15(19(24)20-16-7-3-2-4-8-16)21-11-13-22(14-12-21)29(27,28)18-10-6-5-9-17(18)23(25)26/h2-10,15H,11-14H2,1H3,(H,20,24)/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide?
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide has a molecular weight of 419.48 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 8512444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).