[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H25ClN2O4S — CID 1093376

IUPAC[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1Cl
InChIInChI=1S/C22H25ClN2O4S/c1-29-21-7-6-19(14-20(21)23)30(27,28)25-12-9-17(10-13-25)22(26)24-11-8-16-4-2-3-5-18(16)15-24/h2-7,14,17H,8-13,15H2,1H3
InChIKeyMQNLCJZCNKGHCR-UHFFFAOYSA-N
MW448.97 g/mol
LogP3.33
Rot. Bonds4

About [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 1093376) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID1093376
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1Cl
InChIInChI=1S/C22H25ClN2O4S/c1-29-21-7-6-19(14-20(21)23)30(27,28)25-12-9-17(10-13-25)22(26)24-11-8-16-4-2-3-5-18(16)15-24/h2-7,14,17H,8-13,15H2,1H3
InChIKeyMQNLCJZCNKGHCR-UHFFFAOYSA-N
XLogP3.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 1093376) is [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MQNLCJZCNKGHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-29-21-7-6-19(14-20(21)23)30(27,28)25-12-9-17(10-13-25)22(26)24-11-8-16-4-2-3-5-18(16)15-24/h2-7,14,17H,8-13,15H2,1H3.
What are the key properties of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 448.97 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 1093376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).