N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide

C16H21ClF3NO3S — CID 53330515

IUPACN-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
SMILESCC(C)(C(=O)NCCc1ccccc1Cl)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C16H21ClF3NO3S/c1-15(2,25(23,24)11-5-9-16(18,19)20)14(22)21-10-8-12-6-3-4-7-13(12)17/h3-4,6-7H,5,8-11H2,1-2H3,(H,21,22)
InChIKeyDWGJUFQBNQLAAC-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.53
Rot. Bonds8

About N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide

N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide (PubChem CID 53330515) has the molecular formula C16H21ClF3NO3S and a molecular weight of 399.86 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
PubChem CID53330515
Molecular FormulaC16H21ClF3NO3S
Molecular Weight399.86 g/mol
Exact Mass399.09
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
SMILESCC(C)(C(=O)NCCc1ccccc1Cl)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C16H21ClF3NO3S/c1-15(2,25(23,24)11-5-9-16(18,19)20)14(22)21-10-8-12-6-3-4-7-13(12)17/h3-4,6-7H,5,8-11H2,1-2H3,(H,21,22)
InChIKeyDWGJUFQBNQLAAC-UHFFFAOYSA-N
XLogP3.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide 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-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide (CID 53330515) is N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide is CC(C)(C(=O)NCCc1ccccc1Cl)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
The InChIKey is DWGJUFQBNQLAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3NO3S/c1-15(2,25(23,24)11-5-9-16(18,19)20)14(22)21-10-8-12-6-3-4-7-13(12)17/h3-4,6-7H,5,8-11H2,1-2H3,(H,21,22).
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide?
N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide has a molecular weight of 399.86 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide is sourced from PubChem (CID 53330515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).