N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

C15H15F3N4O4S — CID 26448526

IUPACN-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCCNc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15F3N4O4S/c1-27(25,26)11-3-4-12(13(8-11)22(23)24)19-6-7-20-14-5-2-10(9-21-14)15(16,17)18/h2-5,8-9,19H,6-7H2,1H3,(H,20,21)
InChIKeyMMGWGBGJTVXAKS-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.94
Rot. Bonds7

About N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (PubChem CID 26448526) has the molecular formula C15H15F3N4O4S and a molecular weight of 404.37 g/mol. Its IUPAC name is N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
PubChem CID26448526
Molecular FormulaC15H15F3N4O4S
Molecular Weight404.37 g/mol
Exact Mass404.08
IUPAC NameN-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESCS(=O)(=O)c1ccc(NCCNc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15F3N4O4S/c1-27(25,26)11-3-4-12(13(8-11)22(23)24)19-6-7-20-14-5-2-10(9-21-14)15(16,17)18/h2-5,8-9,19H,6-7H2,1H3,(H,20,21)
InChIKeyMMGWGBGJTVXAKS-UHFFFAOYSA-N
XLogP2.94
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (CID 26448526) is N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is CS(=O)(=O)c1ccc(NCCNc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is MMGWGBGJTVXAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O4S/c1-27(25,26)11-3-4-12(13(8-11)22(23)24)19-6-7-20-14-5-2-10(9-21-14)15(16,17)18/h2-5,8-9,19H,6-7H2,1H3,(H,20,21).
What are the key properties of N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 404.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-2-nitrophenyl)-N'-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 26448526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).