2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide

C16H17N3O3S — CID 26446065

IUPAC2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCSc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3S/c1-23-15-5-3-2-4-14(15)16(20)18-11-10-17-12-6-8-13(9-7-12)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeySLSLWZLXDSJDLW-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.16
Rot. Bonds7

About 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide

2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide (PubChem CID 26446065) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
PubChem CID26446065
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
SMILESCSc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3S/c1-23-15-5-3-2-4-14(15)16(20)18-11-10-17-12-6-8-13(9-7-12)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20)
InChIKeySLSLWZLXDSJDLW-UHFFFAOYSA-N
XLogP3.16
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9316962
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
N-(2-tert-butylsulfanylethyl)-2-methylsulfanylbenzamide
CID 2224882
2-bromo-N-[3-(4-nitroanilino)propyl]benzamide
CID 2883203
2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 84976342
2-(2-methylphenyl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308940
3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308454
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443
N-butyl-2-methylsulfanylbenzamide
CID 59510338

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide (CID 26446065) is 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide is CSc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide?
The InChIKey is SLSLWZLXDSJDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-23-15-5-3-2-4-14(15)16(20)18-11-10-17-12-6-8-13(9-7-12)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20).
What are the key properties of 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide?
2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide has a molecular weight of 331.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 26446065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).