3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride

C15H21ClF2N2O4S2 — CID 158930994

IUPAC3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride
SMILESC.CS(=O)(=O)Cl.CS(=O)(=O)Nc1cccc(F)c1.Nc1cccc(F)c1
InChIInChI=1S/C7H8FNO2S.C6H6FN.CH3ClO2S.CH4/c1-12(10,11)9-7-4-2-3-6(8)5-7;7-5-2-1-3-6(8)4-5;1-5(2,3)4;/h2-5,9H,1H3;1-4H,8H2;1H3;1H4
InChIKeyJJAZGRRIOLBQKE-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.43
Rot. Bonds2

About 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride

3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride (PubChem CID 158930994) has the molecular formula C15H21ClF2N2O4S2 and a molecular weight of 430.93 g/mol. Its IUPAC name is 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride.

Molecular Properties

Compound Name3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride
PubChem CID158930994
Molecular FormulaC15H21ClF2N2O4S2
Molecular Weight430.93 g/mol
Exact Mass430.06
IUPAC Name3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride
SMILESC.CS(=O)(=O)Cl.CS(=O)(=O)Nc1cccc(F)c1.Nc1cccc(F)c1
InChIInChI=1S/C7H8FNO2S.C6H6FN.CH3ClO2S.CH4/c1-12(10,11)9-7-4-2-3-6(8)5-7;7-5-2-1-3-6(8)4-5;1-5(2,3)4;/h2-5,9H,1H3;1-4H,8H2;1H3;1H4
InChIKeyJJAZGRRIOLBQKE-UHFFFAOYSA-N
XLogP3.43
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride
CID 159407379
methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide
CID 159081432
1-fluoro-3-(sulfamoylamino)benzene
CID 112573204
N-(3-acetylphenyl)methanesulfonamide;1-(3-aminophenyl)ethanone
CID 157447458
5-amino-2-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 43255416
4-amino-N-(3-fluorophenyl)-2,6-dimethylbenzenesulfonamide
CID 79589093
aniline;N-phenylmethanesulfonamide
CID 157318284
5-amino-N-(3-fluorophenyl)-2,3-dimethylbenzenesulfonamide
CID 29277276
N-[6-(3-fluoroanilino)-3-pyridinyl]methanesulfonamide
CID 113021324
5-amino-3-fluoro-N-(3-fluorophenyl)-2-methylbenzenesulfonamide
CID 79896534
4-amino-2,6-dibromo-N-(3-fluorophenyl)benzenesulfonamide
CID 43257495
N-(3-aminophenyl)cyclopentanesulfonamide
CID 105360531

Frequently Asked Questions

What is the IUPAC name of 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride?
The IUPAC name of 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride (CID 158930994) is 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride.
What is the SMILES notation for 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride?
The canonical SMILES for 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride is C.CS(=O)(=O)Cl.CS(=O)(=O)Nc1cccc(F)c1.Nc1cccc(F)c1.
What is the InChIKey of 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride?
The InChIKey is JJAZGRRIOLBQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2S.C6H6FN.CH3ClO2S.CH4/c1-12(10,11)9-7-4-2-3-6(8)5-7;7-5-2-1-3-6(8)4-5;1-5(2,3)4;/h2-5,9H,1H3;1-4H,8H2;1H3;1H4.
What are the key properties of 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride?
3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride has a molecular weight of 430.93 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride is sourced from PubChem (CID 158930994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).