(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

C22H28N3O3S+ — CID 8969591

IUPAC(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
SMILESC[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C22H27N3O3S/c1-17(29-21-11-9-20(10-12-21)25(27)28)22(26)23-15-18-7-3-4-8-19(18)16-24-13-5-2-6-14-24/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyAAZMWTRWHXEDHO-QGZVFWFLSA-O
MW414.55 g/mol
LogP2.96
Rot. Bonds8

About (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide

(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 8969591) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID8969591
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
SMILESC[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C22H27N3O3S/c1-17(29-21-11-9-20(10-12-21)25(27)28)22(26)23-15-18-7-3-4-8-19(18)16-24-13-5-2-6-14-24/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1
InChIKeyAAZMWTRWHXEDHO-QGZVFWFLSA-O
XLogP2.96
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969587
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174996
(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 92804145
2-(4-methylphenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8969492
(2R)-N-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 9142237
N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56792645
2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 60604555

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide (CID 8969591) is (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is AAZMWTRWHXEDHO-QGZVFWFLSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-17(29-21-11-9-20(10-12-21)25(27)28)22(26)23-15-18-7-3-4-8-19(18)16-24-13-5-2-6-14-24/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,23,26)/p+1/t17-/m1/s1.
What are the key properties of (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide?
(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 414.55 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 8969591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).