2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline

C14H13ClFNO2S — CID 43682077

IUPAC2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Cl)c(NCc2cccc(F)c2)c1
InChIInChI=1S/C14H13ClFNO2S/c1-20(18,19)12-5-6-13(15)14(8-12)17-9-10-3-2-4-11(16)7-10/h2-8,17H,9H2,1H3
InChIKeyRWZPGNLGCZIXOY-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.49
Rot. Bonds4

About 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline

2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline (PubChem CID 43682077) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
PubChem CID43682077
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Name2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(Cl)c(NCc2cccc(F)c2)c1
InChIInChI=1S/C14H13ClFNO2S/c1-20(18,19)12-5-6-13(15)14(8-12)17-9-10-3-2-4-11(16)7-10/h2-8,17H,9H2,1H3
InChIKeyRWZPGNLGCZIXOY-UHFFFAOYSA-N
XLogP3.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
2-chloro-N-[(5-chlorofuran-2-yl)methyl]-5-methylsulfonylaniline
CID 60780234
N-[(3-bromo-4-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 83232437
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43682174
4-(ethylamino)-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 24541411
2-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-5-methylsulfonylaniline
CID 103347490

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline (CID 43682077) is 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline is CS(=O)(=O)c1ccc(Cl)c(NCc2cccc(F)c2)c1.
What is the InChIKey of 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline?
The InChIKey is RWZPGNLGCZIXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-20(18,19)12-5-6-13(15)14(8-12)17-9-10-3-2-4-11(16)7-10/h2-8,17H,9H2,1H3.
What are the key properties of 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline?
2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline has a molecular weight of 313.78 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline is sourced from PubChem (CID 43682077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).