N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide

C16H17BrN2O2S — CID 86014004

IUPACN-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CC(Br)Cc2ccccc21
InChIInChI=1S/C16H17BrN2O2S/c17-15-10-14-8-4-5-9-16(14)19(12-15)22(20,21)18-11-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2
InChIKeyCLLWQYWACAMPGL-UHFFFAOYSA-N
MW381.30 g/mol
LogP2.85
Rot. Bonds4

About N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide

N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide (PubChem CID 86014004) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide
PubChem CID86014004
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC NameN-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide
SMILESO=S(=O)(NCc1ccccc1)N1CC(Br)Cc2ccccc21
InChIInChI=1S/C16H17BrN2O2S/c17-15-10-14-8-4-5-9-16(14)19(12-15)22(20,21)18-11-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2
InChIKeyCLLWQYWACAMPGL-UHFFFAOYSA-N
XLogP2.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide?
The IUPAC name of N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide (CID 86014004) is N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide.
What is the SMILES notation for N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide?
The canonical SMILES for N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide is O=S(=O)(NCc1ccccc1)N1CC(Br)Cc2ccccc21.
What is the InChIKey of N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide?
The InChIKey is CLLWQYWACAMPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c17-15-10-14-8-4-5-9-16(14)19(12-15)22(20,21)18-11-13-6-2-1-3-7-13/h1-9,15,18H,10-12H2.
What are the key properties of N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide?
N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide has a molecular weight of 381.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-3,4-dihydro-2H-quinoline-1-sulfonamide is sourced from PubChem (CID 86014004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).