N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C14H12ClN3O4S — CID 3616038

IUPACN-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12ClN3O4S/c1-9(23-13-4-2-3-7-17(13)20)14(19)16-12-6-5-10(18(21)22)8-11(12)15/h2-9H,1H3,(H,16,19)
InChIKeyOFAAKOCPGDHDPP-UHFFFAOYSA-N
MW353.79 g/mol
LogP3.00
Rot. Bonds5

About N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 3616038) has the molecular formula C14H12ClN3O4S and a molecular weight of 353.79 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID3616038
Molecular FormulaC14H12ClN3O4S
Molecular Weight353.79 g/mol
Exact Mass353.02
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12ClN3O4S/c1-9(23-13-4-2-3-7-17(13)20)14(19)16-12-6-5-10(18(21)22)8-11(12)15/h2-9H,1H3,(H,16,19)
InChIKeyOFAAKOCPGDHDPP-UHFFFAOYSA-N
XLogP3.00
TPSA99.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-nitrophenyl)-2-(2-pyridinylsulfanyl)acetamide
CID 4216814
N-(3-nitrophenyl)-2-(pyridin-2-ylsulfanyl)acetamide
CID 721827
N-[3-chloro-4-(morpholin-4-yl)phenyl]-2-[(5-nitropyridin-2-yl)sulfanyl]acetamide
CID 3318597
N-(2,6-dichloro-3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341258
N-(4-chloro-2-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341260
N-(5-chloro-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3563623
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 5199797
N-(2-chloro-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2341795
N-(3-nitrophenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 2952879
N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3629805
N-(3-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 3951446
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5236958

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 3616038) is N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is CC(Sc1cccc[n+]1[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is OFAAKOCPGDHDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4S/c1-9(23-13-4-2-3-7-17(13)20)14(19)16-12-6-5-10(18(21)22)8-11(12)15/h2-9H,1H3,(H,16,19).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 353.79 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 3616038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).