N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide

C15H19BrN2O2S — CID 106169935

IUPACN-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C15H19BrN2O2S/c1-3-15(2,8-9-16)18-21(19,20)14-6-4-5-12-11-17-10-7-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3
InChIKeyWZPDZORUUXRQLJ-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.47
Rot. Bonds6

About N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide

N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide (PubChem CID 106169935) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide
PubChem CID106169935
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide
SMILESCCC(C)(CCBr)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C15H19BrN2O2S/c1-3-15(2,8-9-16)18-21(19,20)14-6-4-5-12-11-17-10-7-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3
InChIKeyWZPDZORUUXRQLJ-UHFFFAOYSA-N
XLogP3.47
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylpentan-3-yl)naphthalene-1-sulfonamide
CID 103740938
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
CID 113271950
N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
CID 103835307
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
N-(1-bromo-3-methylpentan-3-yl)benzenesulfonamide
CID 106170023
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-[3-(bromomethyl)pentan-3-yl]naphthalene-1-sulfonamide
CID 114795664
N-(2-aminocyclopropyl)isoquinoline-5-sulfonamide
CID 43597051
N-(2-methylpentan-2-yl)naphthalene-1-sulfonamide
CID 115684135
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide (CID 106169935) is N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide is CCC(C)(CCBr)NS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide?
The InChIKey is WZPDZORUUXRQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-3-15(2,8-9-16)18-21(19,20)14-6-4-5-12-11-17-10-7-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3.
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide?
N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide has a molecular weight of 371.30 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 106169935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).