4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide

C21H23N3O4S — CID 119041016

IUPAC4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide
SMILESCSc1ccc(C(=O)NCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O4S/c1-29-19-8-7-17(13-18(19)24(27)28)21(26)22-14-20(25)23-11-9-16(10-12-23)15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,22,26)
InChIKeyYABVZKXFIFMBSQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.45
Rot. Bonds6

About 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide

4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide (PubChem CID 119041016) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide
PubChem CID119041016
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide
SMILESCSc1ccc(C(=O)NCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O4S/c1-29-19-8-7-17(13-18(19)24(27)28)21(26)22-14-20(25)23-11-9-16(10-12-23)15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,22,26)
InChIKeyYABVZKXFIFMBSQ-UHFFFAOYSA-N
XLogP3.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 41445973
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
4-methylsulfanyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
CID 112841598
4-methoxy-3-nitro-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264640
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112827335
N-cyclopentyloxy-4-methylsulfanyl-3-nitrobenzamide
CID 83202866

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide (CID 119041016) is 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide is CSc1ccc(C(=O)NCC(=O)N2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide?
The InChIKey is YABVZKXFIFMBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-29-19-8-7-17(13-18(19)24(27)28)21(26)22-14-20(25)23-11-9-16(10-12-23)15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,22,26).
What are the key properties of 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide?
4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide has a molecular weight of 413.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 119041016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).