2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid

C9H16F3N3O4S — CID 114805951

IUPAC2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O4S/c10-9(11,12)7-13-20(18,19)15-3-1-2-14(4-5-15)6-8(16)17/h13H,1-7H2,(H,16,17)
InChIKeyGJCCHRJXOSHTFV-UHFFFAOYSA-N
MW319.31 g/mol
LogP-0.52
Rot. Bonds5

About 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 114805951) has the molecular formula C9H16F3N3O4S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID114805951
Molecular FormulaC9H16F3N3O4S
Molecular Weight319.31 g/mol
Exact Mass319.08
IUPAC Name2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O4S/c10-9(11,12)7-13-20(18,19)15-3-1-2-14(4-5-15)6-8(16)17/h13H,1-7H2,(H,16,17)
InChIKeyGJCCHRJXOSHTFV-UHFFFAOYSA-N
XLogP-0.52
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid (CID 114805951) is 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(S(=O)(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GJCCHRJXOSHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O4S/c10-9(11,12)7-13-20(18,19)15-3-1-2-14(4-5-15)6-8(16)17/h13H,1-7H2,(H,16,17).
What are the key properties of 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 319.31 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethylsulfamoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 114805951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).