N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide

C16H23N3O4S — CID 55527475

IUPACN-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCN2CC(C)OC(C)C2)c1
InChIInChI=1S/C16H23N3O4S/c1-11-9-18(10-12(2)23-11)7-6-17-16(20)14-8-13(24-3)4-5-15(14)19(21)22/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,17,20)
InChIKeyCTXNZZORVMRFSM-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.16
Rot. Bonds6

About N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide

N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 55527475) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID55527475
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCCN2CC(C)OC(C)C2)c1
InChIInChI=1S/C16H23N3O4S/c1-11-9-18(10-12(2)23-11)7-6-17-16(20)14-8-13(24-3)4-5-15(14)19(21)22/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,17,20)
InChIKeyCTXNZZORVMRFSM-UHFFFAOYSA-N
XLogP2.16
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
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

N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-5-methylsulfanyl-2-nitrobenzamide
CID 60569339
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27020308
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 27828924
5-methylsulfanyl-2-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 119557437
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939
2-chloro-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4,5-difluorobenzamide
CID 46447092

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide (CID 55527475) is N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCCN2CC(C)OC(C)C2)c1.
What is the InChIKey of N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is CTXNZZORVMRFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-11-9-18(10-12(2)23-11)7-6-17-16(20)14-8-13(24-3)4-5-15(14)19(21)22/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 353.44 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 55527475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).