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

C12H16BrF3N2O2S — CID 106090020

IUPACN-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide
SMILESCCNCC(C)S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H16BrF3N2O2S/c1-3-17-7-8(2)21(19,20)18-11-6-9(12(14,15)16)4-5-10(11)13/h4-6,8,17-18H,3,7H2,1-2H3
InChIKeyKVRACOKYVHZFJQ-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.21
Rot. Bonds6

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

N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide (PubChem CID 106090020) has the molecular formula C12H16BrF3N2O2S and a molecular weight of 389.24 g/mol. Its IUPAC name is N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide
PubChem CID106090020
Molecular FormulaC12H16BrF3N2O2S
Molecular Weight389.24 g/mol
Exact Mass388.01
IUPAC NameN-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide
SMILESCCNCC(C)S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H16BrF3N2O2S/c1-3-17-7-8(2)21(19,20)18-11-6-9(12(14,15)16)4-5-10(11)13/h4-6,8,17-18H,3,7H2,1-2H3
InChIKeyKVRACOKYVHZFJQ-UHFFFAOYSA-N
XLogP3.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide?
The IUPAC name of N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide (CID 106090020) is N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide.
What is the SMILES notation for N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide?
The canonical SMILES for N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide is CCNCC(C)S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide?
The InChIKey is KVRACOKYVHZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2O2S/c1-3-17-7-8(2)21(19,20)18-11-6-9(12(14,15)16)4-5-10(11)13/h4-6,8,17-18H,3,7H2,1-2H3.
What are the key properties of N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide?
N-[2-bromo-5-(trifluoromethyl)phenyl]-1-(ethylamino)propane-2-sulfonamide has a molecular weight of 389.24 g/mol, XLogP of 3.21, 6 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]-1-(ethylamino)propane-2-sulfonamide is sourced from PubChem (CID 106090020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).