3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline

C14H13ClN2O2S — CID 103291571

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
SMILESCNc1cc(SCc2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2S/c1-16-11-6-12(17(18)19)8-13(7-11)20-9-10-4-2-3-5-14(10)15/h2-8,16H,9H2,1H3
InChIKeyYAKXTPLLNUWDCD-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.58
Rot. Bonds5

About 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline

3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline (PubChem CID 103291571) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
PubChem CID103291571
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
SMILESCNc1cc(SCc2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2S/c1-16-11-6-12(17(18)19)8-13(7-11)20-9-10-4-2-3-5-14(10)15/h2-8,16H,9H2,1H3
InChIKeyYAKXTPLLNUWDCD-UHFFFAOYSA-N
XLogP4.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.58
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'}

Analyze 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline 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

3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80777284
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
CID 80890461
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
CID 114232329
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
CID 80890832
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 80886011
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
CID 80895510
3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline
CID 80890196
3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80827494

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline (CID 103291571) is 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline is CNc1cc(SCc2ccccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline?
The InChIKey is YAKXTPLLNUWDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-16-11-6-12(17(18)19)8-13(7-11)20-9-10-4-2-3-5-14(10)15/h2-8,16H,9H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline?
3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline has a molecular weight of 308.79 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline is sourced from PubChem (CID 103291571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).