N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

C18H12Cl2F3N5O3S — CID 66620491

IUPACN-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(Cl)cc(Cl)c2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F3N5O3S/c1-17(8-24,9-28-26-14-7-11(19)6-13(20)15(14)27-28)25-16(29)10-2-4-12(5-3-10)32(30,31)18(21,22)23/h2-7H,9H2,1H3,(H,25,29)
InChIKeyJMEBBLDCQXITFA-UHFFFAOYSA-N
MW506.29 g/mol
LogP3.74
Rot. Bonds5

About N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide

N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 66620491) has the molecular formula C18H12Cl2F3N5O3S and a molecular weight of 506.29 g/mol. Its IUPAC name is N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
PubChem CID66620491
Molecular FormulaC18H12Cl2F3N5O3S
Molecular Weight506.29 g/mol
Exact Mass505.00
IUPAC NameN-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
SMILESCC(C#N)(Cn1nc2cc(Cl)cc(Cl)c2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H12Cl2F3N5O3S/c1-17(8-24,9-28-26-14-7-11(19)6-13(20)15(14)27-28)25-16(29)10-2-4-12(5-3-10)32(30,31)18(21,22)23/h2-7H,9H2,1H3,(H,25,29)
InChIKeyJMEBBLDCQXITFA-UHFFFAOYSA-N
XLogP3.74
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide (CID 66620491) is N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is CC(C#N)(Cn1nc2cc(Cl)cc(Cl)c2n1)NC(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is JMEBBLDCQXITFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N5O3S/c1-17(8-24,9-28-26-14-7-11(19)6-13(20)15(14)27-28)25-16(29)10-2-4-12(5-3-10)32(30,31)18(21,22)23/h2-7H,9H2,1H3,(H,25,29).
What are the key properties of N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide?
N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 506.29 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 66620491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).