1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide

C15H12FN3O4S — CID 75437668

IUPAC1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide
SMILESN#Cc1ccc(F)c(CS(=O)(=O)NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12FN3O4S/c16-15-5-4-11(8-17)6-13(15)10-24(22,23)18-9-12-2-1-3-14(7-12)19(20)21/h1-7,18H,9-10H2
InChIKeyCQPUQJKLQDJLKS-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.23
Rot. Bonds6

About 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide

1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide (PubChem CID 75437668) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide
PubChem CID75437668
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Name1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide
SMILESN#Cc1ccc(F)c(CS(=O)(=O)NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H12FN3O4S/c16-15-5-4-11(8-17)6-13(15)10-24(22,23)18-9-12-2-1-3-14(7-12)19(20)21/h1-7,18H,9-10H2
InChIKeyCQPUQJKLQDJLKS-UHFFFAOYSA-N
XLogP2.23
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 46770850
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115762160
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 38013339
(5-cyano-2-fluorophenyl)methanesulfonyl fluoride
CID 165453498
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(3-cyanophenyl)methyl]-2-methoxyethanesulfonamide
CID 55062177
3,5-difluoro-4-[(3-nitroanilino)methyl]benzonitrile
CID 107037928

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide?
The IUPAC name of 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide (CID 75437668) is 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide?
The canonical SMILES for 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide is N#Cc1ccc(F)c(CS(=O)(=O)NCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide?
The InChIKey is CQPUQJKLQDJLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c16-15-5-4-11(8-17)6-13(15)10-24(22,23)18-9-12-2-1-3-14(7-12)19(20)21/h1-7,18H,9-10H2.
What are the key properties of 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide?
1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide has a molecular weight of 349.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-fluorophenyl)-N-[(3-nitrophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 75437668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).