4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide

C17H17ClN2O3S — CID 4603028

IUPAC4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O3S/c1-3-19(4-2)17(21)12-8-9-16(15(10-12)20(22)23)24-14-7-5-6-13(18)11-14/h5-11H,3-4H2,1-2H3
InChIKeyNEKLMDCNQLDGAL-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.88
Rot. Bonds6

About 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide

4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide (PubChem CID 4603028) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide
PubChem CID4603028
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide
SMILESCCN(CC)C(=O)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O3S/c1-3-19(4-2)17(21)12-8-9-16(15(10-12)20(22)23)24-14-7-5-6-13(18)11-14/h5-11H,3-4H2,1-2H3
InChIKeyNEKLMDCNQLDGAL-UHFFFAOYSA-N
XLogP4.88
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.88
H-Bond Donors ≤ 50
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-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide
CID 4095316
4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 4088936
[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 4101662
3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide
CID 9251606
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide
CID 134039139
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 24553223
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide (CID 4603028) is 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide is CCN(CC)C(=O)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide?
The InChIKey is NEKLMDCNQLDGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-3-19(4-2)17(21)12-8-9-16(15(10-12)20(22)23)24-14-7-5-6-13(18)11-14/h5-11H,3-4H2,1-2H3.
What are the key properties of 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide?
4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide has a molecular weight of 364.85 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide is sourced from PubChem (CID 4603028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).