2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline

C16H19NO3S — CID 62769862

IUPAC2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
SMILESCOc1ccc(CS(=O)(=O)Cc2cccc(C)c2)cc1N
InChIInChI=1S/C16H19NO3S/c1-12-4-3-5-13(8-12)10-21(18,19)11-14-6-7-16(20-2)15(17)9-14/h3-9H,10-11,17H2,1-2H3
InChIKeyMBWOMGCYBPTQJQ-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.70
Rot. Bonds5

About 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline

2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline (PubChem CID 62769862) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
PubChem CID62769862
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
SMILESCOc1ccc(CS(=O)(=O)Cc2cccc(C)c2)cc1N
InChIInChI=1S/C16H19NO3S/c1-12-4-3-5-13(8-12)10-21(18,19)11-14-6-7-16(20-2)15(17)9-14/h3-9H,10-11,17H2,1-2H3
InChIKeyMBWOMGCYBPTQJQ-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

2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 115558441
[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
CID 65343819
5-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyaniline
CID 43444217
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
CID 62772139
5-[[(E)-2-(3,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54587451
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
4-amino-3-methoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 81440806
1,2-dimethoxy-4-[3-(3-methylphenyl)propyl]benzene
CID 90949774
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(3-methylphenyl)methanesulfonamide
CID 110780305
3,5-dimethyl-2-[(3-methylphenyl)methylsulfonylmethyl]pyridin-4-amine
CID 103183550
N-(2,5-dimethoxy-4-methylphenyl)-1-(3-methylphenyl)methanesulfonamide
CID 110777825

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline?
The IUPAC name of 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline (CID 62769862) is 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline.
What is the SMILES notation for 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline?
The canonical SMILES for 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline is COc1ccc(CS(=O)(=O)Cc2cccc(C)c2)cc1N.
What is the InChIKey of 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline?
The InChIKey is MBWOMGCYBPTQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-12-4-3-5-13(8-12)10-21(18,19)11-14-6-7-16(20-2)15(17)9-14/h3-9H,10-11,17H2,1-2H3.
What are the key properties of 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline?
2-methoxy-5-[(3-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 2-methoxy-5-[(3-methylphenyl)methylsulfonylmethyl]aniline is sourced from PubChem (CID 62769862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).