N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline

C13H12F2N4O5S — CID 133498007

IUPACN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1nnc(C2CC2)o1
InChIInChI=1S/C13H12F2N4O5S/c14-13(15)25(22,23)8-3-4-9(10(5-8)19(20)21)16-6-11-17-18-12(24-11)7-1-2-7/h3-5,7,13,16H,1-2,6H2
InChIKeyFGYXKFSYLDLPIM-UHFFFAOYSA-N
MW374.33 g/mol
LogP2.46
Rot. Bonds7

About N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline

N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline (PubChem CID 133498007) has the molecular formula C13H12F2N4O5S and a molecular weight of 374.33 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
PubChem CID133498007
Molecular FormulaC13H12F2N4O5S
Molecular Weight374.33 g/mol
Exact Mass374.05
IUPAC NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1nnc(C2CC2)o1
InChIInChI=1S/C13H12F2N4O5S/c14-13(15)25(22,23)8-3-4-9(10(5-8)19(20)21)16-6-11-17-18-12(24-11)7-1-2-7/h3-5,7,13,16H,1-2,6H2
InChIKeyFGYXKFSYLDLPIM-UHFFFAOYSA-N
XLogP2.46
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133399716
5-bromo-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 133498073
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
CID 133332676
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133417893
4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133299297
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
4-(difluoromethylsulfonyl)-N-(1-methylsulfanylpropan-2-yl)-2-nitroaniline
CID 133311900
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline?
The IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline (CID 133498007) is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline.
What is the SMILES notation for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline?
The canonical SMILES for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCc1nnc(C2CC2)o1.
What is the InChIKey of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline?
The InChIKey is FGYXKFSYLDLPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O5S/c14-13(15)25(22,23)8-3-4-9(10(5-8)19(20)21)16-6-11-17-18-12(24-11)7-1-2-7/h3-5,7,13,16H,1-2,6H2.
What are the key properties of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline?
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline has a molecular weight of 374.33 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline is sourced from PubChem (CID 133498007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).