4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline

C16H19NO3S — CID 62770354

IUPAC4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)Cc1ccccc1C
InChIInChI=1S/C16H19NO3S/c1-12-5-3-4-6-13(12)10-21(18,19)11-14-9-15(17)7-8-16(14)20-2/h3-9H,10-11,17H2,1-2H3
InChIKeyCDPFJZRXTHVZDU-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.70
Rot. Bonds5

About 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline

4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline (PubChem CID 62770354) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline.

Molecular Properties

Compound Name4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
PubChem CID62770354
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)Cc1ccccc1C
InChIInChI=1S/C16H19NO3S/c1-12-5-3-4-6-13(12)10-21(18,19)11-14-9-15(17)7-8-16(14)20-2/h3-9H,10-11,17H2,1-2H3
InChIKeyCDPFJZRXTHVZDU-UHFFFAOYSA-N
XLogP2.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444174
4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444316
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64646753
3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 62805699
4-amino-1-methoxy-2-[(sulfamoylamino)methyl]benzene
CID 114958694
N-(3,4-dimethoxyphenyl)-N-methyl-1-(2-methylphenyl)methanesulfonamide
CID 110425472
3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline?
The IUPAC name of 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline (CID 62770354) is 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline.
What is the SMILES notation for 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline?
The canonical SMILES for 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline is COc1ccc(N)cc1CS(=O)(=O)Cc1ccccc1C.
What is the InChIKey of 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline?
The InChIKey is CDPFJZRXTHVZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-12-5-3-4-6-13(12)10-21(18,19)11-14-9-15(17)7-8-16(14)20-2/h3-9H,10-11,17H2,1-2H3.
What are the key properties of 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline?
4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline has a molecular weight of 305.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline is sourced from PubChem (CID 62770354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).