5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide

C12H16F3N3O2S — CID 114803243

IUPAC5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide
SMILESNC1CCCN(S(=O)(=O)NCC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-17-21(19,20)18-7-3-5-10(16)9-4-1-2-6-11(9)18/h1-2,4,6,10,17H,3,5,7-8,16H2
InChIKeyGNWSZQNDSWGZHP-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.68
Rot. Bonds3

About 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide

5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide (PubChem CID 114803243) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide.

Molecular Properties

Compound Name5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide
PubChem CID114803243
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide
SMILESNC1CCCN(S(=O)(=O)NCC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H16F3N3O2S/c13-12(14,15)8-17-21(19,20)18-7-3-5-10(16)9-4-1-2-6-11(9)18/h1-2,4,6,10,17H,3,5,7-8,16H2
InChIKeyGNWSZQNDSWGZHP-UHFFFAOYSA-N
XLogP1.68
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide?
The IUPAC name of 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide (CID 114803243) is 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide.
What is the SMILES notation for 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide?
The canonical SMILES for 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide is NC1CCCN(S(=O)(=O)NCC(F)(F)F)c2ccccc21.
What is the InChIKey of 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide?
The InChIKey is GNWSZQNDSWGZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c13-12(14,15)8-17-21(19,20)18-7-3-5-10(16)9-4-1-2-6-11(9)18/h1-2,4,6,10,17H,3,5,7-8,16H2.
What are the key properties of 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide?
5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide has a molecular weight of 323.34 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-sulfonamide is sourced from PubChem (CID 114803243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).