4-benzylsulfonyl-2-methylaniline

C14H15NO2S — CID 81182009

IUPAC4-benzylsulfonyl-2-methylaniline
SMILESCc1cc(S(=O)(=O)Cc2ccccc2)ccc1N
InChIInChI=1S/C14H15NO2S/c1-11-9-13(7-8-14(11)15)18(16,17)10-12-5-3-2-4-6-12/h2-9H,10,15H2,1H3
InChIKeyCUZXEJWFNXVEEP-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.55
Rot. Bonds3

About 4-benzylsulfonyl-2-methylaniline

4-benzylsulfonyl-2-methylaniline (PubChem CID 81182009) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-benzylsulfonyl-2-methylaniline.

Molecular Properties

Compound Name4-benzylsulfonyl-2-methylaniline
PubChem CID81182009
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name4-benzylsulfonyl-2-methylaniline
SMILESCc1cc(S(=O)(=O)Cc2ccccc2)ccc1N
InChIInChI=1S/C14H15NO2S/c1-11-9-13(7-8-14(11)15)18(16,17)10-12-5-3-2-4-6-12/h2-9H,10,15H2,1H3
InChIKeyCUZXEJWFNXVEEP-UHFFFAOYSA-N
XLogP2.55
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.55
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

4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline
CID 81185854
2-methyl-4-(3-phenoxypropylsulfonyl)aniline
CID 81184132
2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881537
2-methyl-4-(2-methylpropylsulfonyl)aniline
CID 81182256
4-(2-ethylsulfonylethylsulfonyl)-2-methylaniline
CID 81181679
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
CID 81181419
3-benzylsulfonyl-5-nitroaniline
CID 25219480
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
4-[(3-bromophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187894
2-(4-amino-3-methylphenyl)sulfonyl-N,N-dimethylacetamide
CID 81182333
4-[2-(diethylamino)ethylsulfonyl]-2-methylaniline
CID 81182264

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-2-methylaniline?
The IUPAC name of 4-benzylsulfonyl-2-methylaniline (CID 81182009) is 4-benzylsulfonyl-2-methylaniline.
What is the SMILES notation for 4-benzylsulfonyl-2-methylaniline?
The canonical SMILES for 4-benzylsulfonyl-2-methylaniline is Cc1cc(S(=O)(=O)Cc2ccccc2)ccc1N.
What is the InChIKey of 4-benzylsulfonyl-2-methylaniline?
The InChIKey is CUZXEJWFNXVEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-11-9-13(7-8-14(11)15)18(16,17)10-12-5-3-2-4-6-12/h2-9H,10,15H2,1H3.
What are the key properties of 4-benzylsulfonyl-2-methylaniline?
4-benzylsulfonyl-2-methylaniline has a molecular weight of 261.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-2-methylaniline is sourced from PubChem (CID 81182009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).