4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline

C19H15F2N3O4S — CID 133332676

IUPAC4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C19H15F2N3O4S/c20-19(21)29(27,28)16-7-8-17(18(10-16)24(25)26)23-11-13-3-5-14(6-4-13)15-2-1-9-22-12-15/h1-10,12,19,23H,11H2
InChIKeyLFRBOQCMWPGQLU-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.27
Rot. Bonds7

About 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline

4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline (PubChem CID 133332676) has the molecular formula C19H15F2N3O4S and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
PubChem CID133332676
Molecular FormulaC19H15F2N3O4S
Molecular Weight419.41 g/mol
Exact Mass419.08
IUPAC Name4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C19H15F2N3O4S/c20-19(21)29(27,28)16-7-8-17(18(10-16)24(25)26)23-11-13-3-5-14(6-4-13)15-2-1-9-22-12-15/h1-10,12,19,23H,11H2
InChIKeyLFRBOQCMWPGQLU-UHFFFAOYSA-N
XLogP4.27
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
CID 133332757
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
CID 133332770
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133299297
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133498007
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile
CID 60505456

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline (CID 133332676) is 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline is O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline?
The InChIKey is LFRBOQCMWPGQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O4S/c20-19(21)29(27,28)16-7-8-17(18(10-16)24(25)26)23-11-13-3-5-14(6-4-13)15-2-1-9-22-12-15/h1-10,12,19,23H,11H2.
What are the key properties of 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline?
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline has a molecular weight of 419.41 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline is sourced from PubChem (CID 133332676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).