(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C21H25N4O7S+ — CID 2442893

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O7S/c1-15(21(26)22-13-16-6-7-18-19(12-16)32-14-31-18)23-8-10-24(11-9-23)33(29,30)20-5-3-2-4-17(20)25(27)28/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,26)/p+1/t15-/m0/s1
InChIKeyITJWTNSWPRNTQS-HNNXBMFYSA-O
MW477.52 g/mol
LogP-0.08
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 2442893) has the molecular formula C21H25N4O7S+ and a molecular weight of 477.52 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID2442893
Molecular FormulaC21H25N4O7S+
Molecular Weight477.52 g/mol
Exact Mass477.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H24N4O7S/c1-15(21(26)22-13-16-6-7-18-19(12-16)32-14-31-18)23-8-10-24(11-9-23)33(29,30)20-5-3-2-4-17(20)25(27)28/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,26)/p+1/t15-/m0/s1
InChIKeyITJWTNSWPRNTQS-HNNXBMFYSA-O
XLogP-0.08
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-benzoylpiperazin-1-ium-1-yl)propanamide
CID 9223168
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
(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
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765827
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
CID 40919744
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 2690486
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 27658928
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111843869

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 2442893) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is ITJWTNSWPRNTQS-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H24N4O7S/c1-15(21(26)22-13-16-6-7-18-19(12-16)32-14-31-18)23-8-10-24(11-9-23)33(29,30)20-5-3-2-4-17(20)25(27)28/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,26)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 477.52 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 2442893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).