5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile

C14H10ClFN2O2S — CID 107889459

IUPAC5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CS(=O)(=O)c2ccc(Cl)cc2N)ccc1F
InChIInChI=1S/C14H10ClFN2O2S/c15-11-2-4-14(13(18)6-11)21(19,20)8-9-1-3-12(16)10(5-9)7-17/h1-6H,8,18H2
InChIKeyMXGMUNUCTFLKPQ-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.91
Rot. Bonds3

About 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile

5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile (PubChem CID 107889459) has the molecular formula C14H10ClFN2O2S and a molecular weight of 324.76 g/mol. Its IUPAC name is 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
PubChem CID107889459
Molecular FormulaC14H10ClFN2O2S
Molecular Weight324.76 g/mol
Exact Mass324.01
IUPAC Name5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CS(=O)(=O)c2ccc(Cl)cc2N)ccc1F
InChIInChI=1S/C14H10ClFN2O2S/c15-11-2-4-14(13(18)6-11)21(19,20)8-9-1-3-12(16)10(5-9)7-17/h1-6H,8,18H2
InChIKeyMXGMUNUCTFLKPQ-UHFFFAOYSA-N
XLogP2.91
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.91
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

3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120201
5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline
CID 81176243
5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline
CID 107889514
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
5-[(3-amino-4-pyridinyl)sulfonylmethyl]-2-methoxybenzonitrile
CID 65339217
5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline
CID 81176090
4-[(3-chloro-4-fluorophenyl)methylsulfonyl]-2-fluoroaniline
CID 103042395
3-bromo-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042425
2-amino-4-chloro-N-(2-cyanophenyl)benzenesulfonamide
CID 28542938
4-chloro-2-cyanobenzenesulfonyl fluoride
CID 122236117
4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
CID 134379037

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile (CID 107889459) is 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile is N#Cc1cc(CS(=O)(=O)c2ccc(Cl)cc2N)ccc1F.
What is the InChIKey of 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The InChIKey is MXGMUNUCTFLKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S/c15-11-2-4-14(13(18)6-11)21(19,20)8-9-1-3-12(16)10(5-9)7-17/h1-6H,8,18H2.
What are the key properties of 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile has a molecular weight of 324.76 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107889459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).