5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide

C14H19N3O4S — CID 55953445

IUPAC5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
SMILESCCCNC(=O)CCNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4S/c1-3-7-15-13(18)6-8-16-14(19)11-9-10(22-2)4-5-12(11)17(20)21/h4-5,9H,3,6-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyUJIHDSHVYHGXNB-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.96
Rot. Bonds8

About 5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide

5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide (PubChem CID 55953445) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide.

Molecular Properties

Compound Name5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
PubChem CID55953445
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
SMILESCCCNC(=O)CCNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4S/c1-3-7-15-13(18)6-8-16-14(19)11-9-10(22-2)4-5-12(11)17(20)21/h4-5,9H,3,6-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyUJIHDSHVYHGXNB-UHFFFAOYSA-N
XLogP1.96
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.96
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-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 27828924
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55527475
N-(4-methylcyclohexyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27020308
[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005286

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide?
The IUPAC name of 5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide (CID 55953445) is 5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide.
What is the SMILES notation for 5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide?
The canonical SMILES for 5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide is CCCNC(=O)CCNC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of 5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide?
The InChIKey is UJIHDSHVYHGXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-3-7-15-13(18)6-8-16-14(19)11-9-10(22-2)4-5-12(11)17(20)21/h4-5,9H,3,6-8H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide?
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide has a molecular weight of 325.39 g/mol, XLogP of 1.96, 8 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-[3-oxo-3-(propylamino)propyl]benzamide is sourced from PubChem (CID 55953445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).