2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline

C14H13ClFNO2S — CID 103288816

IUPAC2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1CS(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H13ClFNO2S/c15-13-4-2-1-3-10(13)8-20(18,19)9-11-7-12(16)5-6-14(11)17/h1-7H,8-9,17H2
InChIKeyVYYDMNZYEYQSHI-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.18
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline

2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline (PubChem CID 103288816) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline
PubChem CID103288816
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Name2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1CS(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C14H13ClFNO2S/c15-13-4-2-1-3-10(13)8-20(18,19)9-11-7-12(16)5-6-14(11)17/h1-7H,8-9,17H2
InChIKeyVYYDMNZYEYQSHI-UHFFFAOYSA-N
XLogP3.18
TPSA60.16 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 ≤ 53.18
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-[(2-chlorophenyl)methylsulfonylmethyl]-2-fluorophenyl]methanamine
CID 107120185
2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline
CID 102621897
1-(2-chlorophenyl)-N-[(2,5-difluorophenyl)methyl]methanesulfonamide
CID 110780996
3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline
CID 103351283
2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene
CID 87024513
1-(2-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]methanesulfonamide
CID 110782254
1-chloro-2-(2-chloroethylsulfonylmethyl)benzene
CID 103288106
N-[(2-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 105399556
4-fluoro-2-(thiophen-2-ylsulfonylmethyl)aniline
CID 43444040
3-chloro-2-[(2-chlorophenyl)methylsulfonyl]aniline
CID 81186152
2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
CID 55119579
5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid
CID 4516597

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline (CID 103288816) is 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline is Nc1ccc(F)cc1CS(=O)(=O)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline?
The InChIKey is VYYDMNZYEYQSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c15-13-4-2-1-3-10(13)8-20(18,19)9-11-7-12(16)5-6-14(11)17/h1-7H,8-9,17H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline?
2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline has a molecular weight of 313.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline is sourced from PubChem (CID 103288816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).