2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide

C11H14ClF3N2O2S — CID 43605878

IUPAC2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H14ClF3N2O2S/c1-16-5-2-6-17-20(18,19)10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16-17H,2,5-6H2,1H3
InChIKeyPUEHFNGMOHYONF-UHFFFAOYSA-N
MW330.76 g/mol
LogP2.25
Rot. Bonds6

About 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 43605878) has the molecular formula C11H14ClF3N2O2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID43605878
Molecular FormulaC11H14ClF3N2O2S
Molecular Weight330.76 g/mol
Exact Mass330.04
IUPAC Name2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H14ClF3N2O2S/c1-16-5-2-6-17-20(18,19)10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16-17H,2,5-6H2,1H3
InChIKeyPUEHFNGMOHYONF-UHFFFAOYSA-N
XLogP2.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.76
LogP ≤ 52.25
H-Bond Donors ≤ 52
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 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide (CID 43605878) is 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide is CNCCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PUEHFNGMOHYONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2O2S/c1-16-5-2-6-17-20(18,19)10-7-8(11(13,14)15)3-4-9(10)12/h3-4,7,16-17H,2,5-6H2,1H3.
What are the key properties of 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 330.76 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 43605878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).