4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline

C14H14FNO2S — CID 81193314

IUPAC4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2S/c1-10-8-13(16)6-7-14(10)19(17,18)9-11-2-4-12(15)5-3-11/h2-8H,9,16H2,1H3
InChIKeyYGODJRCMAXFXMQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.69
Rot. Bonds3

About 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline

4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline (PubChem CID 81193314) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
PubChem CID81193314
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C14H14FNO2S/c1-10-8-13(16)6-7-14(10)19(17,18)9-11-2-4-12(15)5-3-11/h2-8H,9,16H2,1H3
InChIKeyYGODJRCMAXFXMQ-UHFFFAOYSA-N
XLogP2.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.69
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-chloro-4-[(4-fluorophenyl)methylsulfonyl]aniline
CID 81182049
4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 115984741
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
CID 114350238
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
CID 81184857
4-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-3-methylaniline
CID 81184624
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
4-amino-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 43257739
4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline
CID 81192659
2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 105411581

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline (CID 81193314) is 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline is Cc1cc(N)ccc1S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline?
The InChIKey is YGODJRCMAXFXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-10-8-13(16)6-7-14(10)19(17,18)9-11-2-4-12(15)5-3-11/h2-8H,9,16H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline?
4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline has a molecular weight of 279.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline is sourced from PubChem (CID 81193314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).