4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride

C14H20ClN3O4S — CID 119425260

IUPAC4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
SMILESCOc1cc([N+](=O)[O-])c(C(=O)NC2CCCNC2)cc1SC.Cl
InChIInChI=1S/C14H19N3O4S.ClH/c1-21-12-7-11(17(19)20)10(6-13(12)22-2)14(18)16-9-4-3-5-15-8-9;/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,18);1H
InChIKeyJYIOKPDKFLVVNH-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.23
Rot. Bonds5

About 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride

4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride (PubChem CID 119425260) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
PubChem CID119425260
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Name4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
SMILESCOc1cc([N+](=O)[O-])c(C(=O)NC2CCCNC2)cc1SC.Cl
InChIInChI=1S/C14H19N3O4S.ClH/c1-21-12-7-11(17(19)20)10(6-13(12)22-2)14(18)16-9-4-3-5-15-8-9;/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,18);1H
InChIKeyJYIOKPDKFLVVNH-UHFFFAOYSA-N
XLogP2.23
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4,5-dimethoxy-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119427739
4-ethoxy-5-methoxy-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450881
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
CID 56824848
2,4,5-trimethoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426612
2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride
CID 119428141
4-amino-2-fluoro-5-methoxy-N-[(3R)-piperidin-3-yl]benzamide
CID 89192588
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010
3,5-dimethoxy-4-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119429058
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride (CID 119425260) is 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride is COc1cc([N+](=O)[O-])c(C(=O)NC2CCCNC2)cc1SC.Cl.
What is the InChIKey of 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride?
The InChIKey is JYIOKPDKFLVVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S.ClH/c1-21-12-7-11(17(19)20)10(6-13(12)22-2)14(18)16-9-4-3-5-15-8-9;/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,18);1H.
What are the key properties of 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride?
4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride has a molecular weight of 361.85 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methylsulfanyl-2-nitro-N-piperidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119425260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).