3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide

C14H17N3O4S — CID 4614449

IUPAC3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
SMILESNC(=O)c1ccc(SCC(=O)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O4S/c15-14(19)10-4-5-12(11(8-10)17(20)21)22-9-13(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H2,15,19)
InChIKeyCFDLUHGDKKVIJO-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.80
Rot. Bonds5

About 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide

3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide (PubChem CID 4614449) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
PubChem CID4614449
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
SMILESNC(=O)c1ccc(SCC(=O)N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O4S/c15-14(19)10-4-5-12(11(8-10)17(20)21)22-9-13(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H2,15,19)
InChIKeyCFDLUHGDKKVIJO-UHFFFAOYSA-N
XLogP1.80
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.80
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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Related Compounds

1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 119354513
4-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119516903
4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119592894
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26911051
(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114816
(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681921
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
4-[2-(2-aminoethylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119382164
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid
CID 119218140

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide (CID 4614449) is 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide is NC(=O)c1ccc(SCC(=O)N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is CFDLUHGDKKVIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c15-14(19)10-4-5-12(11(8-10)17(20)21)22-9-13(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H2,15,19).
What are the key properties of 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide?
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 323.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 4614449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).