N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide

C14H17ClN2O3S — CID 106245479

IUPACN-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H17ClN2O3S/c1-20-10-12(15)5-8-17-21(18,19)14-4-2-3-11-9-16-7-6-13(11)14/h2-4,6-7,9,12,17H,5,8,10H2,1H3
InChIKeyDQLOAVXWUAIHDX-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.16
Rot. Bonds7

About N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide

N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide (PubChem CID 106245479) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
PubChem CID106245479
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC NameN-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
SMILESCOCC(Cl)CCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H17ClN2O3S/c1-20-10-12(15)5-8-17-21(18,19)14-4-2-3-11-9-16-7-6-13(11)14/h2-4,6-7,9,12,17H,5,8,10H2,1H3
InChIKeyDQLOAVXWUAIHDX-UHFFFAOYSA-N
XLogP2.16
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-(5-amino-4-methylpentyl)isoquinoline-5-sulfonamide
CID 106154222
N-(2-chloro-3-methoxypropyl)naphthalene-1-sulfonamide
CID 114795627
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-(3-chloropentyl)naphthalene-1-sulfonamide
CID 114795706
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N-[3-(2-aminoethoxy)propyl]isoquinoline-5-sulfonamide
CID 106308158
N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
CID 25036128
N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 11177495
N-(3-chlorobutyl)naphthalene-1-sulfonamide
CID 114795632

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide (CID 106245479) is N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide is COCC(Cl)CCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide?
The InChIKey is DQLOAVXWUAIHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-20-10-12(15)5-8-17-21(18,19)14-4-2-3-11-9-16-7-6-13(11)14/h2-4,6-7,9,12,17H,5,8,10H2,1H3.
What are the key properties of N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide?
N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide has a molecular weight of 328.82 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 106245479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).