2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline

C13H11ClFNO2S — CID 43444225

IUPAC2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline
SMILESNc1cc(CS(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C13H11ClFNO2S/c14-12-6-1-9(7-13(12)16)8-19(17,18)11-4-2-10(15)3-5-11/h1-7H,8,16H2
InChIKeyUZWYZJKYNCDAJW-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.04
Rot. Bonds3

About 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline

2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline (PubChem CID 43444225) has the molecular formula C13H11ClFNO2S and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline
PubChem CID43444225
Molecular FormulaC13H11ClFNO2S
Molecular Weight299.75 g/mol
Exact Mass299.02
IUPAC Name2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline
SMILESNc1cc(CS(=O)(=O)c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C13H11ClFNO2S/c14-12-6-1-9(7-13(12)16)8-19(17,18)11-4-2-10(15)3-5-11/h1-7H,8,16H2
InChIKeyUZWYZJKYNCDAJW-UHFFFAOYSA-N
XLogP3.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.04
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

5-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyaniline
CID 43444217
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-fluoroaniline
CID 81187314
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
[2-fluoro-5-[(4-fluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 107881466
4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
3-chloro-4-[(4-fluorophenyl)methylsulfonyl]aniline
CID 81182049
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]benzoic acid
CID 107881342
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
4-[(4-chloro-3-fluorophenyl)methylsulfonyl]-3,5-difluoroaniline
CID 107885871
N-(3-amino-4-chlorophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 39457127

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline?
The IUPAC name of 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline (CID 43444225) is 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline is Nc1cc(CS(=O)(=O)c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline?
The InChIKey is UZWYZJKYNCDAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2S/c14-12-6-1-9(7-13(12)16)8-19(17,18)11-4-2-10(15)3-5-11/h1-7H,8,16H2.
What are the key properties of 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline?
2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline has a molecular weight of 299.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-fluorophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 43444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).