N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide

C17H13ClN4O4S — CID 55530532

IUPACN-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C17H13ClN4O4S/c1-10-19-16(21-26-10)9-27-15-5-3-2-4-12(15)17(23)20-11-6-7-13(18)14(8-11)22(24)25/h2-8H,9H2,1H3,(H,20,23)
InChIKeyYMXSBOAUQWVDSG-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.48
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide

N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (PubChem CID 55530532) has the molecular formula C17H13ClN4O4S and a molecular weight of 404.84 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
PubChem CID55530532
Molecular FormulaC17H13ClN4O4S
Molecular Weight404.84 g/mol
Exact Mass404.03
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)no1
InChIInChI=1S/C17H13ClN4O4S/c1-10-19-16(21-26-10)9-27-15-5-3-2-4-12(15)17(23)20-11-6-7-13(18)14(8-11)22(24)25/h2-8H,9H2,1H3,(H,20,23)
InChIKeyYMXSBOAUQWVDSG-UHFFFAOYSA-N
XLogP4.48
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dihydro-1,4-benzodioxin-6-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36653747
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CID 46549403
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 34278772
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 37095800
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 42941717
N-[(4-chlorophenyl)methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36701837
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CID 10021972
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N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 71943116
N-[2-(tert-butylamino)-2-oxoethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 134025623
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-(4-methyl-3-nitrophenyl)benzamide
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N-(4-chloro-3-nitrophenyl)-2-iodobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (CID 55530532) is N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccccc2C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)no1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The InChIKey is YMXSBOAUQWVDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4S/c1-10-19-16(21-26-10)9-27-15-5-3-2-4-12(15)17(23)20-11-6-7-13(18)14(8-11)22(24)25/h2-8H,9H2,1H3,(H,20,23).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide has a molecular weight of 404.84 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55530532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).