3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline

C11H9ClFNO2S2 — CID 112749685

IUPAC3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)(=O)Cc2sccc2Cl)c1
InChIInChI=1S/C11H9ClFNO2S2/c12-10-1-2-17-11(10)6-18(15,16)9-4-7(13)3-8(14)5-9/h1-5H,6,14H2
InChIKeyWGRKBIRVRWJKDP-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.10
Rot. Bonds3

About 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline

3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline (PubChem CID 112749685) has the molecular formula C11H9ClFNO2S2 and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline
PubChem CID112749685
Molecular FormulaC11H9ClFNO2S2
Molecular Weight305.78 g/mol
Exact Mass304.97
IUPAC Name3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)(=O)Cc2sccc2Cl)c1
InChIInChI=1S/C11H9ClFNO2S2/c12-10-1-2-17-11(10)6-18(15,16)9-4-7(13)3-8(14)5-9/h1-5H,6,14H2
InChIKeyWGRKBIRVRWJKDP-UHFFFAOYSA-N
XLogP3.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2,5-dimethylthiophene-3-sulfonamide
CID 718460
N-Phenylthiophene-2-sulfonamide
CID 769062
N-[3-(methylthio)phenyl]-2-thiophenesulfonamide
CID 893410
N-(4-chlorophenyl)thiophene-2-sulfonamide
CID 765857
5-chloro-N-[3-(dimethylsulfamoyl)phenyl]thiophene-2-sulfonamide
CID 5212946
N-(4-fluorophenyl)-2,5-dimethylthiophene-3-sulfonamide
CID 687984
2,5-dichloro-N-(2-methylsulfanylphenyl)thiophene-3-sulfonamide
CID 3819677
N-(2-fluorophenyl)-2-thiophenesulfonamide
CID 769026
2,5-dichloro-N-phenylthiophene-3-sulfonamide
CID 29098931
N-(3,4-difluorophenyl)thiophene-2-sulfonamide
CID 769032
N-(3-chloro-4-fluorophenyl)thiophene-2-sulfonamide
CID 769036
5-chloro-N-(3-chloro-4-fluorophenyl)thiophene-2-sulfonamide
CID 1091573

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline?
The IUPAC name of 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline (CID 112749685) is 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline?
The canonical SMILES for 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline is Nc1cc(F)cc(S(=O)(=O)Cc2sccc2Cl)c1.
What is the InChIKey of 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline?
The InChIKey is WGRKBIRVRWJKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2S2/c12-10-1-2-17-11(10)6-18(15,16)9-4-7(13)3-8(14)5-9/h1-5H,6,14H2.
What are the key properties of 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline?
3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline has a molecular weight of 305.78 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorothiophen-2-yl)methylsulfonyl]-5-fluoroaniline is sourced from PubChem (CID 112749685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).