4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine

C15H14F3N3O4S — CID 5035142

IUPAC4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14F3N3O4S/c1-20(2)11-5-3-10(4-6-11)19-13-8-7-12(9-14(13)21(22)23)26(24,25)15(16,17)18/h3-9,19H,1-2H3
InChIKeyAYXOQXGUVHPODV-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.70
Rot. Bonds5

About 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine

4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine (PubChem CID 5035142) has the molecular formula C15H14F3N3O4S and a molecular weight of 389.36 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine
PubChem CID5035142
Molecular FormulaC15H14F3N3O4S
Molecular Weight389.36 g/mol
Exact Mass389.07
IUPAC Name4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine
SMILESCN(C)c1ccc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14F3N3O4S/c1-20(2)11-5-3-10(4-6-11)19-13-8-7-12(9-14(13)21(22)23)26(24,25)15(16,17)18/h3-9,19H,1-2H3
InChIKeyAYXOQXGUVHPODV-UHFFFAOYSA-N
XLogP3.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethanesulfonyl)aniline
CID 134821994
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
CID 3854043
1-[2-Nitro-4-(trifluoromethylsulfonyl)phenyl]-4-phenylpiperazine
CID 2894729
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
N-(4-((4-(methylsulfonyl)-2,6-dinitrophenyl)amino)phenyl)acetamide
CID 4400416
N1-ethyl-4-trifluoromethanesulfonylbenzene-1,2-diamine
CID 703518
Wnk1-IN-1
CID 15998580
CB29 (derivative 8)
CID 7779027
CB29 (derivative 2)
CID 8852567

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine (CID 5035142) is 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine is CN(C)c1ccc(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine?
The InChIKey is AYXOQXGUVHPODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S/c1-20(2)11-5-3-10(4-6-11)19-13-8-7-12(9-14(13)21(22)23)26(24,25)15(16,17)18/h3-9,19H,1-2H3.
What are the key properties of 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine?
4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine has a molecular weight of 389.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 5035142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).