1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene

C11H15F3N4O4S — CID 2943196

IUPAC1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene
SMILESCN(C)S(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15F3N4O4S/c1-17(2)23(21,22)16-6-5-15-9-4-3-8(11(12,13)14)7-10(9)18(19)20/h3-4,7,15-16H,5-6H2,1-2H3
InChIKeyBPINKHIQLIKIHI-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.42
Rot. Bonds7

About 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene

1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2943196) has the molecular formula C11H15F3N4O4S and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2943196
Molecular FormulaC11H15F3N4O4S
Molecular Weight356.33 g/mol
Exact Mass356.08
IUPAC Name1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene
SMILESCN(C)S(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15F3N4O4S/c1-17(2)23(21,22)16-6-5-15-9-4-3-8(11(12,13)14)7-10(9)18(19)20/h3-4,7,15-16H,5-6H2,1-2H3
InChIKeyBPINKHIQLIKIHI-UHFFFAOYSA-N
XLogP1.42
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene (CID 2943196) is 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene is CN(C)S(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is BPINKHIQLIKIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O4S/c1-17(2)23(21,22)16-6-5-15-9-4-3-8(11(12,13)14)7-10(9)18(19)20/h3-4,7,15-16H,5-6H2,1-2H3.
What are the key properties of 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene?
1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 356.33 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylsulfamoylamino)ethylamino]-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2943196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).