4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide

C16H23N3O4S — CID 4246092

IUPAC4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4S/c1-4-9-17-16(21)12-7-8-14(13(10-12)19(22)23)24-11-15(20)18(5-2)6-3/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,21)
InChIKeyXALJGYWBWWVTHV-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.70
Rot. Bonds9

About 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide

4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide (PubChem CID 4246092) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide.

Molecular Properties

Compound Name4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
PubChem CID4246092
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4S/c1-4-9-17-16(21)12-7-8-14(13(10-12)19(22)23)24-11-15(20)18(5-2)6-3/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,21)
InChIKeyXALJGYWBWWVTHV-UHFFFAOYSA-N
XLogP2.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide?
The IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide (CID 4246092) is 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide.
What is the SMILES notation for 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide?
The canonical SMILES for 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide is CCCNC(=O)c1ccc(SCC(=O)N(CC)CC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide?
The InChIKey is XALJGYWBWWVTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-4-9-17-16(21)12-7-8-14(13(10-12)19(22)23)24-11-15(20)18(5-2)6-3/h7-8,10H,4-6,9,11H2,1-3H3,(H,17,21).
What are the key properties of 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide?
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide has a molecular weight of 353.44 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide is sourced from PubChem (CID 4246092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).