3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide

C12H15ClF3NO3S — CID 86985991

IUPAC3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO3S/c1-9-10(13)4-2-5-11(9)21(18,19)17-6-3-7-20-8-12(14,15)16/h2,4-5,17H,3,6-8H2,1H3
InChIKeyXZZHJPUDLKEDSX-UHFFFAOYSA-N
MW345.77 g/mol
LogP2.90
Rot. Bonds7

About 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide

3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide (PubChem CID 86985991) has the molecular formula C12H15ClF3NO3S and a molecular weight of 345.77 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide
PubChem CID86985991
Molecular FormulaC12H15ClF3NO3S
Molecular Weight345.77 g/mol
Exact Mass345.04
IUPAC Name3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO3S/c1-9-10(13)4-2-5-11(9)21(18,19)17-6-3-7-20-8-12(14,15)16/h2,4-5,17H,3,6-8H2,1H3
InChIKeyXZZHJPUDLKEDSX-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide (CID 86985991) is 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide?
The InChIKey is XZZHJPUDLKEDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO3S/c1-9-10(13)4-2-5-11(9)21(18,19)17-6-3-7-20-8-12(14,15)16/h2,4-5,17H,3,6-8H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide?
3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide has a molecular weight of 345.77 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 86985991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).