2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride

C18H16ClF2N3O4S2 — CID 157065230

IUPAC2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride
SMILESN#Cc1cc(F)ccc1CCS(=O)(=O)Cl.N#Cc1cc(F)ccc1CCS(N)(=O)=O
InChIInChI=1S/C9H7ClFNO2S.C9H9FN2O2S/c10-15(13,14)4-3-7-1-2-9(11)5-8(7)6-12;10-9-2-1-7(8(5-9)6-11)3-4-15(12,13)14/h1-2,5H,3-4H2;1-2,5H,3-4H2,(H2,12,13,14)
InChIKeyABUKKEAWTHQPJM-UHFFFAOYSA-N
MW475.93 g/mol
LogP2.34
Rot. Bonds6

About 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride

2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride (PubChem CID 157065230) has the molecular formula C18H16ClF2N3O4S2 and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride.

Molecular Properties

Compound Name2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride
PubChem CID157065230
Molecular FormulaC18H16ClF2N3O4S2
Molecular Weight475.93 g/mol
Exact Mass475.02
IUPAC Name2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride
SMILESN#Cc1cc(F)ccc1CCS(=O)(=O)Cl.N#Cc1cc(F)ccc1CCS(N)(=O)=O
InChIInChI=1S/C9H7ClFNO2S.C9H9FN2O2S/c10-15(13,14)4-3-7-1-2-9(11)5-8(7)6-12;10-9-2-1-7(8(5-9)6-11)3-4-15(12,13)14/h1-2,5H,3-4H2;1-2,5H,3-4H2,(H2,12,13,14)
InChIKeyABUKKEAWTHQPJM-UHFFFAOYSA-N
XLogP2.34
TPSA141.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloroethyl)-5-fluorobenzonitrile;5-fluoro-2-(2-hydroxyethyl)benzonitrile
CID 160528574
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709
5-fluoro-2-[(2-methylsulfonylphenyl)sulfanylmethyl]benzonitrile
CID 71930743
2-(2-aminoethylsulfanylmethyl)-5-fluorobenzonitrile
CID 63289453
5-fluoro-2-(2,2,2-trifluoroethyl)benzonitrile
CID 91883243
2-(5-chloro-2-fluorophenyl)ethanesulfonyl chloride
CID 82482802
2-benzyl-5-fluorobenzonitrile
CID 166114436
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
2-chloro-2-[(2-cyano-4-fluorophenyl)methyl]butanamide
CID 173324167
[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
CID 75374034
2-[(4-amino-3-methylphenyl)sulfanylmethyl]-5-fluorobenzonitrile
CID 79148168
2-amino-5-fluorobenzonitrile
CID 2737704

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride?
The IUPAC name of 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride (CID 157065230) is 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride.
What is the SMILES notation for 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride?
The canonical SMILES for 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride is N#Cc1cc(F)ccc1CCS(=O)(=O)Cl.N#Cc1cc(F)ccc1CCS(N)(=O)=O.
What is the InChIKey of 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride?
The InChIKey is ABUKKEAWTHQPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO2S.C9H9FN2O2S/c10-15(13,14)4-3-7-1-2-9(11)5-8(7)6-12;10-9-2-1-7(8(5-9)6-11)3-4-15(12,13)14/h1-2,5H,3-4H2;1-2,5H,3-4H2,(H2,12,13,14).
What are the key properties of 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride?
2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride has a molecular weight of 475.93 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-fluorophenyl)ethanesulfonamide;2-(2-cyano-4-fluorophenyl)ethanesulfonyl chloride is sourced from PubChem (CID 157065230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).