N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide

C12H16BrF3N2O2S — CID 106090014

IUPACN-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide
SMILESCCNCCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H16BrF3N2O2S/c1-2-17-6-3-7-21(19,20)18-11-8-9(12(14,15)16)4-5-10(11)13/h4-5,8,17-18H,2-3,6-7H2,1H3
InChIKeyCJJLWPVGBNQFPW-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.21
Rot. Bonds7

About N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide

N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide (PubChem CID 106090014) has the molecular formula C12H16BrF3N2O2S and a molecular weight of 389.24 g/mol. Its IUPAC name is N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide
PubChem CID106090014
Molecular FormulaC12H16BrF3N2O2S
Molecular Weight389.24 g/mol
Exact Mass388.01
IUPAC NameN-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide
SMILESCCNCCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H16BrF3N2O2S/c1-2-17-6-3-7-21(19,20)18-11-8-9(12(14,15)16)4-5-10(11)13/h4-5,8,17-18H,2-3,6-7H2,1H3
InChIKeyCJJLWPVGBNQFPW-UHFFFAOYSA-N
XLogP3.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.21
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 N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide?
The IUPAC name of N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide (CID 106090014) is N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide?
The canonical SMILES for N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide is CCNCCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide?
The InChIKey is CJJLWPVGBNQFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O2S/c1-2-17-6-3-7-21(19,20)18-11-8-9(12(14,15)16)4-5-10(11)13/h4-5,8,17-18H,2-3,6-7H2,1H3.
What are the key properties of N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide?
N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide has a molecular weight of 389.24 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-5-(trifluoromethyl)phenyl]-3-(ethylamino)propane-1-sulfonamide is sourced from PubChem (CID 106090014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).