1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine

C21H30ClN3O2S — CID 21278335

IUPAC1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine
SMILESCCCCCCN(C)C1CCCN(S(=O)(=O)c2cccc3c(Cl)nccc23)C1
InChIInChI=1S/C21H30ClN3O2S/c1-3-4-5-6-14-24(2)17-9-8-15-25(16-17)28(26,27)20-11-7-10-19-18(20)12-13-23-21(19)22/h7,10-13,17H,3-6,8-9,14-16H2,1-2H3
InChIKeyUPQKDZYYGFSJJE-UHFFFAOYSA-N
MW424.01 g/mol
LogP4.55
Rot. Bonds8

About 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine

1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine (PubChem CID 21278335) has the molecular formula C21H30ClN3O2S and a molecular weight of 424.01 g/mol. Its IUPAC name is 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine
PubChem CID21278335
Molecular FormulaC21H30ClN3O2S
Molecular Weight424.01 g/mol
Exact Mass423.17
IUPAC Name1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine
SMILESCCCCCCN(C)C1CCCN(S(=O)(=O)c2cccc3c(Cl)nccc23)C1
InChIInChI=1S/C21H30ClN3O2S/c1-3-4-5-6-14-24(2)17-9-8-15-25(16-17)28(26,27)20-11-7-10-19-18(20)12-13-23-21(19)22/h7,10-13,17H,3-6,8-9,14-16H2,1-2H3
InChIKeyUPQKDZYYGFSJJE-UHFFFAOYSA-N
XLogP4.55
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-chloroisoquinolin-5-yl)sulfonyl-N-methylpiperidin-4-amine
CID 14326774
1-chloro-5-piperazin-1-ylsulfonylisoquinoline
CID 22393159
N'-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 26326227
1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane
CID 159397606
N'-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 45221142
2-chloro-3-(3-propylpyrrolidin-1-yl)sulfonylpyridine
CID 113246633
5-(1-chloroisoquinolin-5-yl)sulfonyl-1,2,5-thiadiazepane 1,1-dioxide
CID 155960291
N-hexyl-N,1-dimethylpiperidin-3-amine
CID 71906386
(3R)-1-(benzenesulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
CID 42521946
N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 45217946
methyl 5-[3-(methylamino)piperidin-1-yl]sulfonylisoquinoline-1-carboxylate
CID 120715107
3-ethyl-1-naphthalen-1-ylsulfonylpiperidine
CID 114795787

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine?
The IUPAC name of 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine (CID 21278335) is 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine?
The canonical SMILES for 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine is CCCCCCN(C)C1CCCN(S(=O)(=O)c2cccc3c(Cl)nccc23)C1.
What is the InChIKey of 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine?
The InChIKey is UPQKDZYYGFSJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2S/c1-3-4-5-6-14-24(2)17-9-8-15-25(16-17)28(26,27)20-11-7-10-19-18(20)12-13-23-21(19)22/h7,10-13,17H,3-6,8-9,14-16H2,1-2H3.
What are the key properties of 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine?
1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine has a molecular weight of 424.01 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine is sourced from PubChem (CID 21278335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).