4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline

C14H13ClFNO2S — CID 115984741

IUPAC4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H13ClFNO2S/c1-9-7-11(17)5-6-13(9)20(18,19)8-10-3-2-4-12(16)14(10)15/h2-7H,8,17H2,1H3
InChIKeyHNKWTBOQUSMSBH-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.34
Rot. Bonds3

About 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline

4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline (PubChem CID 115984741) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline.

Molecular Properties

Compound Name4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
PubChem CID115984741
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Name4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline
SMILESCc1cc(N)ccc1S(=O)(=O)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H13ClFNO2S/c1-9-7-11(17)5-6-13(9)20(18,19)8-10-3-2-4-12(16)14(10)15/h2-7H,8,17H2,1H3
InChIKeyHNKWTBOQUSMSBH-UHFFFAOYSA-N
XLogP3.34
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.34
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-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 81193314
4-[(3-chloro-4-pyridinyl)methylsulfonyl]-3-methylaniline
CID 81192659
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81191903
3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 81181655
2-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzamide
CID 81185011
3-fluoro-4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 81184842
3-fluoro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651599
4-amino-N-(2-ethyl-6-methylphenyl)-2-methylbenzenesulfonamide
CID 43258104
1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine
CID 112655118
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline?
The IUPAC name of 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline (CID 115984741) is 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline.
What is the SMILES notation for 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline?
The canonical SMILES for 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline is Cc1cc(N)ccc1S(=O)(=O)Cc1cccc(F)c1Cl.
What is the InChIKey of 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline?
The InChIKey is HNKWTBOQUSMSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-9-7-11(17)5-6-13(9)20(18,19)8-10-3-2-4-12(16)14(10)15/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline?
4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline has a molecular weight of 313.78 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-fluorophenyl)methylsulfonyl]-3-methylaniline is sourced from PubChem (CID 115984741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).