5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline

C15H15ClN2O2S — CID 43686042

IUPAC5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
SMILESCSc1ccc(C(C)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O2S/c1-10(11-3-6-13(21-2)7-4-11)17-14-9-12(16)5-8-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyBPCSEMZPKYCXFJ-UHFFFAOYSA-N
MW322.82 g/mol
LogP5.14
Rot. Bonds5

About 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline

5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline (PubChem CID 43686042) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
PubChem CID43686042
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
SMILESCSc1ccc(C(C)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O2S/c1-10(11-3-6-13(21-2)7-4-11)17-14-9-12(16)5-8-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyBPCSEMZPKYCXFJ-UHFFFAOYSA-N
XLogP5.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.82
LogP ≤ 55.14
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-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43438216
N-bromo-5-chloro-2-nitroaniline
CID 150892624
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
CID 116650528
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 43381921
5-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 115469663

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline (CID 43686042) is 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline is CSc1ccc(C(C)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline?
The InChIKey is BPCSEMZPKYCXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-10(11-3-6-13(21-2)7-4-11)17-14-9-12(16)5-8-15(14)18(19)20/h3-10,17H,1-2H3.
What are the key properties of 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline?
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline has a molecular weight of 322.82 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43686042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).