4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline

C14H13ClN2O3S — CID 79525147

IUPAC4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2cc(Cl)ccc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-20-13-5-2-9(6-12(13)17(18)19)8-21-14-7-10(15)3-4-11(14)16/h2-7H,8,16H2,1H3
InChIKeySZUVJKPLPWVYHL-UHFFFAOYSA-N
MW324.79 g/mol
LogP4.13
Rot. Bonds5

About 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline

4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline (PubChem CID 79525147) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
PubChem CID79525147
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2cc(Cl)ccc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3S/c1-20-13-5-2-9(6-12(13)17(18)19)8-21-14-7-10(15)3-4-11(14)16/h2-7H,8,16H2,1H3
InChIKeySZUVJKPLPWVYHL-UHFFFAOYSA-N
XLogP4.13
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
4-chloro-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79527710
6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43301452
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720
methyl 5-[(4-chloro-2-nitrophenyl)sulfanylmethyl]furan-2-carboxylate
CID 8009783
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline (CID 79525147) is 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline is COc1ccc(CSc2cc(Cl)ccc2N)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is SZUVJKPLPWVYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-20-13-5-2-9(6-12(13)17(18)19)8-21-14-7-10(15)3-4-11(14)16/h2-7H,8,16H2,1H3.
What are the key properties of 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline?
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 324.79 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79525147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).