4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide

C16H13ClN2O3S — CID 9165629

IUPAC4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O3S/c17-11-2-6-13(7-3-11)23-15-8-1-10(9-14(15)19(21)22)16(20)18-12-4-5-12/h1-3,6-9,12H,4-5H2,(H,18,20)
InChIKeyGZCYIXJRNBZBSY-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.29
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide

4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide (PubChem CID 9165629) has the molecular formula C16H13ClN2O3S and a molecular weight of 348.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
PubChem CID9165629
Molecular FormulaC16H13ClN2O3S
Molecular Weight348.81 g/mol
Exact Mass348.03
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
SMILESO=C(NC1CC1)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O3S/c17-11-2-6-13(7-3-11)23-15-8-1-10(9-14(15)19(21)22)16(20)18-12-4-5-12/h1-3,6-9,12H,4-5H2,(H,18,20)
InChIKeyGZCYIXJRNBZBSY-UHFFFAOYSA-N
XLogP4.29
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide
CID 134039139
(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 39378660
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 133308155
3-chloro-N-cyclopropyl-4-hydrazinyl-5-nitrobenzamide
CID 62236284
4-bromo-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 43215199
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 119458125
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitrobenzamide
CID 39367831

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide (CID 9165629) is 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide is O=C(NC1CC1)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is GZCYIXJRNBZBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S/c17-11-2-6-13(7-3-11)23-15-8-1-10(9-14(15)19(21)22)16(20)18-12-4-5-12/h1-3,6-9,12H,4-5H2,(H,18,20).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide?
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 348.81 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 9165629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).