2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline

C23H29ClN2O2S — CID 51356162

IUPAC2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c1
InChIInChI=1S/C23H29ClN2O2S/c1-17-13-22(24)18(2)23(14-17)29(27,28)26-11-7-19(8-12-26)15-25-10-9-20-5-3-4-6-21(20)16-25/h3-6,13-14,19H,7-12,15-16H2,1-2H3
InChIKeyXHIMULRRTAZJOE-UHFFFAOYSA-N
MW433.02 g/mol
LogP4.42
Rot. Bonds4

About 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 51356162) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID51356162
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(Cl)c(C)c(S(=O)(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c1
InChIInChI=1S/C23H29ClN2O2S/c1-17-13-22(24)18(2)23(14-17)29(27,28)26-11-7-19(8-12-26)15-25-10-9-20-5-3-4-6-21(20)16-25/h3-6,13-14,19H,7-12,15-16H2,1-2H3
InChIKeyXHIMULRRTAZJOE-UHFFFAOYSA-N
XLogP4.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 51356162) is 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline is Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c1.
What is the InChIKey of 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XHIMULRRTAZJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-17-13-22(24)18(2)23(14-17)29(27,28)26-11-7-19(8-12-26)15-25-10-9-20-5-3-4-6-21(20)16-25/h3-6,13-14,19H,7-12,15-16H2,1-2H3.
What are the key properties of 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 433.02 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 51356162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).