N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine

C20H14BrF3N2O4S2 — CID 88658396

IUPACN-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine
SMILESO=S(=O)(C(=CNc1ccc(Br)cn1)S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H14BrF3N2O4S2/c21-15-9-10-18(25-12-15)26-13-19(31(27,28)16-6-2-1-3-7-16)32(29,30)17-8-4-5-14(11-17)20(22,23)24/h1-13H,(H,25,26)
InChIKeyMHBCGKGIVCHAOP-UHFFFAOYSA-N
MW547.37 g/mol
LogP5.02
Rot. Bonds6

About N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine

N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine (PubChem CID 88658396) has the molecular formula C20H14BrF3N2O4S2 and a molecular weight of 547.37 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine
PubChem CID88658396
Molecular FormulaC20H14BrF3N2O4S2
Molecular Weight547.37 g/mol
Exact Mass545.95
IUPAC NameN-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine
SMILESO=S(=O)(C(=CNc1ccc(Br)cn1)S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H14BrF3N2O4S2/c21-15-9-10-18(25-12-15)26-13-19(31(27,28)16-6-2-1-3-7-16)32(29,30)17-8-4-5-14(11-17)20(22,23)24/h1-13H,(H,25,26)
InChIKeyMHBCGKGIVCHAOP-UHFFFAOYSA-N
XLogP5.02
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.37
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine?
The IUPAC name of N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine (CID 88658396) is N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine.
What is the SMILES notation for N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine?
The canonical SMILES for N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine is O=S(=O)(C(=CNc1ccc(Br)cn1)S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine?
The InChIKey is MHBCGKGIVCHAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N2O4S2/c21-15-9-10-18(25-12-15)26-13-19(31(27,28)16-6-2-1-3-7-16)32(29,30)17-8-4-5-14(11-17)20(22,23)24/h1-13H,(H,25,26).
What are the key properties of N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine?
N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine has a molecular weight of 547.37 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine is sourced from PubChem (CID 88658396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).