8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide

C10H13BrN2O2S — CID 70567750

IUPAC8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide
SMILESNS(=O)(=O)c1c(Br)ccc2c1CNCCC2
InChIInChI=1S/C10H13BrN2O2S/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)16(12,14)15/h3-4,13H,1-2,5-6H2,(H2,12,14,15)
InChIKeyQBYZNVBFRBFJLB-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.13
Rot. Bonds1

About 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide

8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide (PubChem CID 70567750) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide.

Molecular Properties

Compound Name8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide
PubChem CID70567750
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide
SMILESNS(=O)(=O)c1c(Br)ccc2c1CNCCC2
InChIInChI=1S/C10H13BrN2O2S/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)16(12,14)15/h3-4,13H,1-2,5-6H2,(H2,12,14,15)
InChIKeyQBYZNVBFRBFJLB-UHFFFAOYSA-N
XLogP1.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide?
The IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide (CID 70567750) is 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide.
What is the SMILES notation for 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide?
The canonical SMILES for 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide is NS(=O)(=O)c1c(Br)ccc2c1CNCCC2.
What is the InChIKey of 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide?
The InChIKey is QBYZNVBFRBFJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)16(12,14)15/h3-4,13H,1-2,5-6H2,(H2,12,14,15).
What are the key properties of 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide?
8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide has a molecular weight of 305.20 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine-9-sulfonamide is sourced from PubChem (CID 70567750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).