N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide

C17H22F3N3O3S — CID 11036907

IUPACN-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESCS(=O)(=O)N(c1ccccc1N)C1CCCC=C1CCNC(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O3S/c1-27(25,26)23(15-9-5-3-7-13(15)21)14-8-4-2-6-12(14)10-11-22-16(24)17(18,19)20/h3,5-7,9,14H,2,4,8,10-11,21H2,1H3,(H,22,24)
InChIKeyBTKUQZJXLVTESM-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.58
Rot. Bonds6

About N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide

N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 11036907) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID11036907
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC NameN-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESCS(=O)(=O)N(c1ccccc1N)C1CCCC=C1CCNC(=O)C(F)(F)F
InChIInChI=1S/C17H22F3N3O3S/c1-27(25,26)23(15-9-5-3-7-13(15)21)14-8-4-2-6-12(14)10-11-22-16(24)17(18,19)20/h3,5-7,9,14H,2,4,8,10-11,21H2,1H3,(H,22,24)
InChIKeyBTKUQZJXLVTESM-UHFFFAOYSA-N
XLogP2.58
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide (CID 11036907) is N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide is CS(=O)(=O)N(c1ccccc1N)C1CCCC=C1CCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is BTKUQZJXLVTESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c1-27(25,26)23(15-9-5-3-7-13(15)21)14-8-4-2-6-12(14)10-11-22-16(24)17(18,19)20/h3,5-7,9,14H,2,4,8,10-11,21H2,1H3,(H,22,24).
What are the key properties of N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 405.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2-amino-N-methylsulfonylanilino)cyclohexen-1-yl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11036907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).