1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline

C15H18ClN3O3S — CID 88849281

IUPAC1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline
SMILESCOc1ccc2c(Cl)nc(S(=O)(=O)N3CCCNCC3)cc2c1
InChIInChI=1S/C15H18ClN3O3S/c1-22-12-3-4-13-11(9-12)10-14(18-15(13)16)23(20,21)19-7-2-5-17-6-8-19/h3-4,9-10,17H,2,5-8H2,1H3
InChIKeyNYSWTCPULBDBPK-UHFFFAOYSA-N
MW355.85 g/mol
LogP1.88
Rot. Bonds3

About 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline

1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline (PubChem CID 88849281) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline.

Molecular Properties

Compound Name1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline
PubChem CID88849281
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline
SMILESCOc1ccc2c(Cl)nc(S(=O)(=O)N3CCCNCC3)cc2c1
InChIInChI=1S/C15H18ClN3O3S/c1-22-12-3-4-13-11(9-12)10-14(18-15(13)16)23(20,21)19-7-2-5-17-6-8-19/h3-4,9-10,17H,2,5-8H2,1H3
InChIKeyNYSWTCPULBDBPK-UHFFFAOYSA-N
XLogP1.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-8-methoxy-3-piperazin-1-ylsulfonylisoquinoline
CID 88849277
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
1-(2-chloro-5-methoxyphenyl)sulfonylpiperazine;hydrochloride
CID 119961618
1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 120707034
1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
CID 119963242
1-pyridin-2-ylsulfonyl-1,4-diazepane
CID 86784566
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
1-anthracen-9-ylsulfonyl-1,4-diazepane;hydrochloride
CID 19826009
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409
1-(2-chloro-5-methoxyphenyl)piperazine
CID 18663028
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963555

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline?
The IUPAC name of 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline (CID 88849281) is 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline.
What is the SMILES notation for 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline?
The canonical SMILES for 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline is COc1ccc2c(Cl)nc(S(=O)(=O)N3CCCNCC3)cc2c1.
What is the InChIKey of 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline?
The InChIKey is NYSWTCPULBDBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-22-12-3-4-13-11(9-12)10-14(18-15(13)16)23(20,21)19-7-2-5-17-6-8-19/h3-4,9-10,17H,2,5-8H2,1H3.
What are the key properties of 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline?
1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline has a molecular weight of 355.85 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,4-diazepan-1-ylsulfonyl)-6-methoxyisoquinoline is sourced from PubChem (CID 88849281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).