N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide

C21H18N2O3S — CID 1299111

IUPACN-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESCCc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O3S/c1-2-15-7-3-5-9-19(15)22-21(24)18-8-4-6-10-20(18)27-17-13-11-16(12-14-17)23(25)26/h3-14H,2H2,1H3,(H,22,24)
InChIKeyHLKBIDYYDQGEQZ-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.56
Rot. Bonds6

About N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide

N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide (PubChem CID 1299111) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
PubChem CID1299111
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESCCc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N2O3S/c1-2-15-7-3-5-9-19(15)22-21(24)18-8-4-6-10-20(18)27-17-13-11-16(12-14-17)23(25)26/h3-14H,2H2,1H3,(H,22,24)
InChIKeyHLKBIDYYDQGEQZ-UHFFFAOYSA-N
XLogP5.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.56
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

N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfonylbenzamide
CID 1310421
2-amino-N-(2-ethylphenyl)-5-nitrobenzamide
CID 62059857
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085
N-(2-ethylphenyl)-2-methylsulfanylbenzamide
CID 973960
N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63808522
2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide
CID 70867902
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-dicarboxamide
CID 4151337
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
CID 18431132
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The IUPAC name of N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide (CID 1299111) is N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The canonical SMILES for N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide is CCc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The InChIKey is HLKBIDYYDQGEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-2-15-7-3-5-9-19(15)22-21(24)18-8-4-6-10-20(18)27-17-13-11-16(12-14-17)23(25)26/h3-14H,2H2,1H3,(H,22,24).
What are the key properties of N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide has a molecular weight of 378.45 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide is sourced from PubChem (CID 1299111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).