2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide

C15H19BrF3N3O5S — CID 3778460

IUPAC2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)C(N)=O
InChIInChI=1S/C15H19BrF3N3O5S/c1-8(2)5-10(14(20)24)22-13(23)7-21-28(25,26)12-4-3-9(16)6-11(12)27-15(17,18)19/h3-4,6,8,10,21H,5,7H2,1-2H3,(H2,20,24)(H,22,23)
InChIKeyGIQBOFZLCNBNPQ-UHFFFAOYSA-N
MW490.30 g/mol
LogP1.64
Rot. Bonds9

About 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide

2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide (PubChem CID 3778460) has the molecular formula C15H19BrF3N3O5S and a molecular weight of 490.30 g/mol. Its IUPAC name is 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide
PubChem CID3778460
Molecular FormulaC15H19BrF3N3O5S
Molecular Weight490.30 g/mol
Exact Mass489.02
IUPAC Name2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)C(N)=O
InChIInChI=1S/C15H19BrF3N3O5S/c1-8(2)5-10(14(20)24)22-13(23)7-21-28(25,26)12-4-3-9(16)6-11(12)27-15(17,18)19/h3-4,6,8,10,21H,5,7H2,1-2H3,(H2,20,24)(H,22,23)
InChIKeyGIQBOFZLCNBNPQ-UHFFFAOYSA-N
XLogP1.64
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.30
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide?
The IUPAC name of 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide (CID 3778460) is 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide?
The canonical SMILES for 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)CNS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F)C(N)=O.
What is the InChIKey of 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide?
The InChIKey is GIQBOFZLCNBNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N3O5S/c1-8(2)5-10(14(20)24)22-13(23)7-21-28(25,26)12-4-3-9(16)6-11(12)27-15(17,18)19/h3-4,6,8,10,21H,5,7H2,1-2H3,(H2,20,24)(H,22,23).
What are the key properties of 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide?
2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide has a molecular weight of 490.30 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 3778460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).