3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline

C13H11ClN2O2S — CID 80887452

IUPAC3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
SMILESCNc1cccc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O2S/c1-15-11-3-2-4-12(13(11)16(17)18)19-10-7-5-9(14)6-8-10/h2-8,15H,1H3
InChIKeyBZBORTZJEPWNKC-UHFFFAOYSA-N
MW294.76 g/mol
LogP4.44
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline

3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline (PubChem CID 80887452) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
PubChem CID80887452
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
SMILESCNc1cccc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O2S/c1-15-11-3-2-4-12(13(11)16(17)18)19-10-7-5-9(14)6-8-10/h2-8,15H,1H3
InChIKeyBZBORTZJEPWNKC-UHFFFAOYSA-N
XLogP4.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 54.44
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-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80888370
1-(4-chlorophenyl)sulfanyl-3-iodo-2-nitrobenzene
CID 91875630
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
1-fluoro-3-(4-methylphenyl)sulfanyl-2-nitrobenzene
CID 62689821
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
N-methyl-2,3-dinitroaniline
CID 12620251
1-(3-chlorophenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 62689653
N-bromo-3-methylsulfanyl-2-nitroaniline
CID 174883313
[3-(2-chlorophenyl)sulfanyl-2-nitrophenyl]hydrazine
CID 80921971
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline (CID 80887452) is 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline is CNc1cccc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline?
The InChIKey is BZBORTZJEPWNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-15-11-3-2-4-12(13(11)16(17)18)19-10-7-5-9(14)6-8-10/h2-8,15H,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline?
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline has a molecular weight of 294.76 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline is sourced from PubChem (CID 80887452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).