2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium

C17H20F3N4O3S+ — CID 11145568

IUPAC2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium
SMILESCS(=O)(=O)N(c1ccccc1[N+]#N)C1CCCC=C1CCNC(=O)C(F)(F)F
InChIInChI=1S/C17H19F3N4O3S/c1-28(26,27)24(15-9-5-3-7-13(15)23-21)14-8-4-2-6-12(14)10-11-22-16(25)17(18,19)20/h3,5-7,9,14H,2,4,8,10-11H2,1H3/p+1
InChIKeyYYQFVLBNYUKAAF-UHFFFAOYSA-O
MW417.43 g/mol
LogP3.48
Rot. Bonds6

About 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium

2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium (PubChem CID 11145568) has the molecular formula C17H20F3N4O3S+ and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium.

Molecular Properties

Compound Name2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium
PubChem CID11145568
Molecular FormulaC17H20F3N4O3S+
Molecular Weight417.43 g/mol
Exact Mass417.12
IUPAC Name2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium
SMILESCS(=O)(=O)N(c1ccccc1[N+]#N)C1CCCC=C1CCNC(=O)C(F)(F)F
InChIInChI=1S/C17H19F3N4O3S/c1-28(26,27)24(15-9-5-3-7-13(15)23-21)14-8-4-2-6-12(14)10-11-22-16(25)17(18,19)20/h3,5-7,9,14H,2,4,8,10-11H2,1H3/p+1
InChIKeyYYQFVLBNYUKAAF-UHFFFAOYSA-O
XLogP3.48
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium?
The IUPAC name of 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium (CID 11145568) is 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium.
What is the SMILES notation for 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium?
The canonical SMILES for 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium is CS(=O)(=O)N(c1ccccc1[N+]#N)C1CCCC=C1CCNC(=O)C(F)(F)F.
What is the InChIKey of 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium?
The InChIKey is YYQFVLBNYUKAAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19F3N4O3S/c1-28(26,27)24(15-9-5-3-7-13(15)23-21)14-8-4-2-6-12(14)10-11-22-16(25)17(18,19)20/h3,5-7,9,14H,2,4,8,10-11H2,1H3/p+1.
What are the key properties of 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium?
2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium has a molecular weight of 417.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfonyl-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohex-2-en-1-yl]amino]benzenediazonium is sourced from PubChem (CID 11145568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).