5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide

C15H21N3O3S — CID 119557437

IUPAC5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCC2CCCNC2)c1
InChIInChI=1S/C15H21N3O3S/c1-22-12-4-5-14(18(20)21)13(9-12)15(19)17-8-6-11-3-2-7-16-10-11/h4-5,9,11,16H,2-3,6-8,10H2,1H3,(H,17,19)
InChIKeyUPNPIHPXKPEFSY-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.44
Rot. Bonds6

About 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide

5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide (PubChem CID 119557437) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide.

Molecular Properties

Compound Name5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide
PubChem CID119557437
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCC2CCCNC2)c1
InChIInChI=1S/C15H21N3O3S/c1-22-12-4-5-14(18(20)21)13(9-12)15(19)17-8-6-11-3-2-7-16-10-11/h4-5,9,11,16H,2-3,6-8,10H2,1H3,(H,17,19)
InChIKeyUPNPIHPXKPEFSY-UHFFFAOYSA-N
XLogP2.44
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.44
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

5-methyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119556879
2-chloro-5-methylsulfanyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536475
2-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 119557297
5-methyl-4-nitro-N-(2-piperidin-3-ylethyl)thiophene-2-carboxamide
CID 119557591
5-fluoro-3-methyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119558950
N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
CID 115687037
2-chloro-5-methylsulfanyl-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462907
N-(2-cyclopentylethyl)-5-(methylamino)-2-nitrobenzamide
CID 62180578
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
5-fluoro-2-methyl-N-(2-piperidin-3-ylethyl)benzamide
CID 55144401
3-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 63628022
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide?
The IUPAC name of 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide (CID 119557437) is 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide.
What is the SMILES notation for 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide?
The canonical SMILES for 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCCC2CCCNC2)c1.
What is the InChIKey of 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide?
The InChIKey is UPNPIHPXKPEFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-22-12-4-5-14(18(20)21)13(9-12)15(19)17-8-6-11-3-2-7-16-10-11/h4-5,9,11,16H,2-3,6-8,10H2,1H3,(H,17,19).
What are the key properties of 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide?
5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide has a molecular weight of 323.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide is sourced from PubChem (CID 119557437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).