N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide

C20H15ClN2O3S — CID 2807180

IUPACN-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN2O3S/c1-13-6-8-14(9-7-13)20(24)22-16-4-2-3-5-18(16)27-19-11-10-15(21)12-17(19)23(25)26/h2-12H,1H3,(H,22,24)
InChIKeyDXVQPVBZLUJBHM-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.96
Rot. Bonds5

About N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide

N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide (PubChem CID 2807180) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide
PubChem CID2807180
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC NameN-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN2O3S/c1-13-6-8-14(9-7-13)20(24)22-16-4-2-3-5-18(16)27-19-11-10-15(21)12-17(19)23(25)26/h2-12H,1H3,(H,22,24)
InChIKeyDXVQPVBZLUJBHM-UHFFFAOYSA-N
XLogP5.96
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.96
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-(5-chloro-2-(2-((dimethylamino)methyl)phenylthio)phenyl)-4-fluorobenzamide
CID 44580186
6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
CID 11849156
N-(2-chlorophenyl)-2-[(2-nitrophenyl)sulfonyl]benzamide
CID 1309962
3-Chloro-N-{2-[(3-chloro-4-methyl-phenylcarbamoyl)-methylsulfanyl]-phenyl}-benzamide
CID 1434893
2-chloro-N-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 1434894
2-[(2-chloro-4-nitrophenyl)thio]-N-(2-ethylphenyl)benzamide
CID 2195501
N-{2-[(4-chlorophenyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2289101
N-[5-chloro-2-(phenylsulfanyl)phenyl]-2-phenylacetamide
CID 2480386
4-[(2-chlorophenothiazin-10-yl)methyl]-N-hydroxybenzamide
CID 155546107
N-{2-[(3-Chloro-4-methyl-phenylcarbamoyl)-methylsulfanyl]-phenyl}-3-methyl-benzamide
CID 1434898
2-[(2-chloro-4-nitrophenyl)thio]-N-(2,5-dimethylphenyl)benzamide
CID 2195249
N-{2-[(3-Chloro-4-methyl-phenylcarbamoyl)-methylsulfanyl]-phenyl}-benzamide
CID 3192160

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide (CID 2807180) is N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide?
The InChIKey is DXVQPVBZLUJBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-13-6-8-14(9-7-13)20(24)22-16-4-2-3-5-18(16)27-19-11-10-15(21)12-17(19)23(25)26/h2-12H,1H3,(H,22,24).
What are the key properties of N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide?
N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide has a molecular weight of 398.87 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 2807180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).