N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline

C14H13ClN2O2S — CID 115281331

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13ClN2O2S/c1-20-12-4-2-3-11(8-12)16-9-10-5-6-13(15)14(7-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyXCSHZQAWZZLZNT-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.58
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline

N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline (PubChem CID 115281331) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline
PubChem CID115281331
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13ClN2O2S/c1-20-12-4-2-3-11(8-12)16-9-10-5-6-13(15)14(7-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyXCSHZQAWZZLZNT-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'}

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Related Compounds

N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 62102707
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
N'-(4-chloro-3-nitrophenyl)-N-(3-methylsulfanylphenyl)oxamide
CID 108512717
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
CID 43757314
N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 115281341
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
2-bromo-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline (CID 115281331) is N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline is CSc1cccc(NCc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline?
The InChIKey is XCSHZQAWZZLZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-20-12-4-2-3-11(8-12)16-9-10-5-6-13(15)14(7-10)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline?
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline 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 N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 115281331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).