N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide

C21H16ClN3O4S — CID 55466112

IUPACN-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H16ClN3O4S/c1-30-15-10-11-19(25(28)29)17(12-15)21(27)24-18-5-3-2-4-16(18)20(26)23-14-8-6-13(22)7-9-14/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyWWRAJIFRFCJNMM-UHFFFAOYSA-N
MW441.90 g/mol
LogP5.47
Rot. Bonds6

About N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide

N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 55466112) has the molecular formula C21H16ClN3O4S and a molecular weight of 441.90 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID55466112
Molecular FormulaC21H16ClN3O4S
Molecular Weight441.90 g/mol
Exact Mass441.06
IUPAC NameN-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H16ClN3O4S/c1-30-15-10-11-19(25(28)29)17(12-15)21(27)24-18-5-3-2-4-16(18)20(26)23-14-8-6-13(22)7-9-14/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyWWRAJIFRFCJNMM-UHFFFAOYSA-N
XLogP5.47
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539
N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 86840386
N-(2,3-dimethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872989
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide
CID 55673283
N-(4-iodo-2-methylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 55450476
N-(2-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62166566

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide (CID 55466112) is N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide is CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is WWRAJIFRFCJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4S/c1-30-15-10-11-19(25(28)29)17(12-15)21(27)24-18-5-3-2-4-16(18)20(26)23-14-8-6-13(22)7-9-14/h2-12H,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 441.90 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 55466112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).