N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline

C14H18F2N4O4S — CID 133399716

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCC1CN2CCN1CC2
InChIInChI=1S/C14H18F2N4O4S/c15-14(16)25(23,24)11-1-2-12(13(7-11)20(21)22)17-8-10-9-18-3-5-19(10)6-4-18/h1-2,7,10,14,17H,3-6,8-9H2
InChIKeyAHAWENVZKDKBTO-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.00
Rot. Bonds6

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline (PubChem CID 133399716) has the molecular formula C14H18F2N4O4S and a molecular weight of 376.39 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
PubChem CID133399716
Molecular FormulaC14H18F2N4O4S
Molecular Weight376.39 g/mol
Exact Mass376.10
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCC1CN2CCN1CC2
InChIInChI=1S/C14H18F2N4O4S/c15-14(16)25(23,24)11-1-2-12(13(7-11)20(21)22)17-8-10-9-18-3-5-19(10)6-4-18/h1-2,7,10,14,17H,3-6,8-9H2
InChIKeyAHAWENVZKDKBTO-UHFFFAOYSA-N
XLogP1.00
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline
CID 133399525
[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 133399676
N-cyclopropyl-4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrobenzamide
CID 133399750
methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
CID 133399830
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133297899
3-[4-(difluoromethylsulfonyl)-2-nitroanilino]-2,2-dimethylpropanamide
CID 133297222
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133498007
5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
4-(difluoromethylsulfonyl)-N-[(2,4-dimethylphenyl)methyl]-2-nitroaniline
CID 133297569
1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine
CID 133304069
4-(difluoromethylsulfonyl)-2-nitro-N-[(2-pyrazol-1-ylphenyl)methyl]aniline
CID 133299297

Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline (CID 133399716) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NCC1CN2CCN1CC2.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline?
The InChIKey is AHAWENVZKDKBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O4S/c15-14(16)25(23,24)11-1-2-12(13(7-11)20(21)22)17-8-10-9-18-3-5-19(10)6-4-18/h1-2,7,10,14,17H,3-6,8-9H2.
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline has a molecular weight of 376.39 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline is sourced from PubChem (CID 133399716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).