5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide

C19H22N2O3S — CID 91737457

IUPAC5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide
SMILESCCCCSc1ccc([N+](=O)[O-])c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C19H22N2O3S/c1-2-3-13-25-16-9-10-18(21(23)24)17(14-16)19(22)20-12-11-15-7-5-4-6-8-15/h4-10,14H,2-3,11-13H2,1H3,(H,20,22)
InChIKeyUCVPIJGGZVKOJY-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.46
Rot. Bonds9

About 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide

5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide (PubChem CID 91737457) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide
PubChem CID91737457
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide
SMILESCCCCSc1ccc([N+](=O)[O-])c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C19H22N2O3S/c1-2-3-13-25-16-9-10-18(21(23)24)17(14-16)19(22)20-12-11-15-7-5-4-6-8-15/h4-10,14H,2-3,11-13H2,1H3,(H,20,22)
InChIKeyUCVPIJGGZVKOJY-UHFFFAOYSA-N
XLogP4.46
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 27828924
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
5-hydrazinyl-2-nitro-N-pentylbenzamide
CID 55052453
5-hydroxy-2-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 102741309
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
CID 16889417
5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide?
The IUPAC name of 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide (CID 91737457) is 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide?
The canonical SMILES for 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide is CCCCSc1ccc([N+](=O)[O-])c(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide?
The InChIKey is UCVPIJGGZVKOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-2-3-13-25-16-9-10-18(21(23)24)17(14-16)19(22)20-12-11-15-7-5-4-6-8-15/h4-10,14H,2-3,11-13H2,1H3,(H,20,22).
What are the key properties of 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide?
5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 358.46 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-2-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 91737457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).