4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline

C15H16ClNO2S — CID 154989588

IUPAC4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline
SMILESCONc1ccc(Cl)c(SCc2ccc(OC)cc2)c1
InChIInChI=1S/C15H16ClNO2S/c1-18-13-6-3-11(4-7-13)10-20-15-9-12(17-19-2)5-8-14(15)16/h3-9,17H,10H2,1-2H3
InChIKeyBODHAZGHUWCOFS-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.61
Rot. Bonds6

About 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline

4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 154989588) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline
PubChem CID154989588
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline
SMILESCONc1ccc(Cl)c(SCc2ccc(OC)cc2)c1
InChIInChI=1S/C15H16ClNO2S/c1-18-13-6-3-11(4-7-13)10-20-15-9-12(17-19-2)5-8-14(15)16/h3-9,17H,10H2,1-2H3
InChIKeyBODHAZGHUWCOFS-UHFFFAOYSA-N
XLogP4.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
CID 165037710
N,4-dimethoxyaniline
CID 23340556
1-bromo-4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 130378500
1-ethenyl-4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 144942849
CID 175096561
CID 175096561
4-chloro-3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 43786115
3,6-dimethoxy-4-[(4-methoxyphenyl)methylsulfanyl]pyridazine
CID 168898782
2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 53279539
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
2-chloro-N-[5-cyano-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 139836237
N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2969447
N-[(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2304437

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline (CID 154989588) is 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline is CONc1ccc(Cl)c(SCc2ccc(OC)cc2)c1.
What is the InChIKey of 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is BODHAZGHUWCOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-18-13-6-3-11(4-7-13)10-20-15-9-12(17-19-2)5-8-14(15)16/h3-9,17H,10H2,1-2H3.
What are the key properties of 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline?
4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 309.82 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 154989588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).