3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline

C15H16ClNO2S — CID 114790907

IUPAC3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO2S/c1-19-15-7-6-14(17)8-12(15)10-20(18)9-11-2-4-13(16)5-3-11/h2-8H,9-10,17H2,1H3
InChIKeyOKSMZCDENSHCSI-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.38
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline

3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline (PubChem CID 114790907) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
PubChem CID114790907
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO2S/c1-19-15-7-6-14(17)8-12(15)10-20(18)9-11-2-4-13(16)5-3-11/h2-8H,9-10,17H2,1H3
InChIKeyOKSMZCDENSHCSI-UHFFFAOYSA-N
XLogP3.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
CID 115477239
4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302400
[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]acetic acid
CID 60983231
1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64660300
3-(cyclopentylsulfinylmethyl)-4-methoxyaniline
CID 55179443
3-[(2,4-dichlorophenoxy)methyl]-4-methoxyaniline
CID 43247195
3-[(5-chloro-2-methoxyphenyl)methylsulfinylmethyl]-5-methyl-1,2-oxazole
CID 56827604
[4-methoxy-3-(2-methylsulfonylethylsulfinylmethyl)phenyl]methanamine
CID 64676478
1-[(4-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 47022745
1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone
CID 95169203
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline (CID 114790907) is 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline is COc1ccc(N)cc1CS(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline?
The InChIKey is OKSMZCDENSHCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-19-15-7-6-14(17)8-12(15)10-20(18)9-11-2-4-13(16)5-3-11/h2-8H,9-10,17H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline?
3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline has a molecular weight of 309.82 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline is sourced from PubChem (CID 114790907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).