1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane

C22H31ClN2O2S — CID 159397606

IUPAC1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane
SMILESCC1CCCCC1.CC1CCCCN1S(=O)(=O)c1cccc2c(Cl)nccc12
InChIInChI=1S/C15H17ClN2O2S.C7H14/c1-11-5-2-3-10-18(11)21(19,20)14-7-4-6-13-12(14)8-9-17-15(13)16;1-7-5-3-2-4-6-7/h4,6-9,11H,2-3,5,10H2,1H3;7H,2-6H2,1H3
InChIKeyLMXXJIMMACKWHA-UHFFFAOYSA-N
MW423.02 g/mol
LogP6.04
Rot. Bonds2

About 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane

1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane (PubChem CID 159397606) has the molecular formula C22H31ClN2O2S and a molecular weight of 423.02 g/mol. Its IUPAC name is 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane.

Molecular Properties

Compound Name1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane
PubChem CID159397606
Molecular FormulaC22H31ClN2O2S
Molecular Weight423.02 g/mol
Exact Mass422.18
IUPAC Name1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane
SMILESCC1CCCCC1.CC1CCCCN1S(=O)(=O)c1cccc2c(Cl)nccc12
InChIInChI=1S/C15H17ClN2O2S.C7H14/c1-11-5-2-3-10-18(11)21(19,20)14-7-4-6-13-12(14)8-9-17-15(13)16;1-7-5-3-2-4-6-7/h4,6-9,11H,2-3,5,10H2,1H3;7H,2-6H2,1H3
InChIKeyLMXXJIMMACKWHA-UHFFFAOYSA-N
XLogP6.04
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.02
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;1-methyl-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline
CID 159404328
1-(1-chloroisoquinolin-5-yl)sulfonyl-N-methylpiperidin-4-amine
CID 14326774
(2R)-1-(4-ethoxynaphthalen-1-yl)sulfonyl-2-methylpiperidine
CID 760946
1-chloro-5-piperazin-1-ylsulfonylisoquinoline
CID 22393159
(2R)-1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 802910
5-(2-methylazepan-1-yl)sulfonyl-1,2,3,4-tetrahydroquinoline
CID 104773901
1-(1-chloroisoquinolin-5-yl)sulfonyl-N-hexyl-N-methylpiperidin-3-amine
CID 21278335
2-(2-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 3523290
4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 61113392
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
1-methoxy-5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
CID 176667763
1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-2-carboxamide
CID 54980224

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane?
The IUPAC name of 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane (CID 159397606) is 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane.
What is the SMILES notation for 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane?
The canonical SMILES for 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane is CC1CCCCC1.CC1CCCCN1S(=O)(=O)c1cccc2c(Cl)nccc12.
What is the InChIKey of 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane?
The InChIKey is LMXXJIMMACKWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S.C7H14/c1-11-5-2-3-10-18(11)21(19,20)14-7-4-6-13-12(14)8-9-17-15(13)16;1-7-5-3-2-4-6-7/h4,6-9,11H,2-3,5,10H2,1H3;7H,2-6H2,1H3.
What are the key properties of 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane?
1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane has a molecular weight of 423.02 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(2-methylpiperidin-1-yl)sulfonylisoquinoline;methylcyclohexane is sourced from PubChem (CID 159397606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).