piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone

C19H22N2O3S2 — CID 2937302

IUPACpiperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCC1
InChIInChI=1S/C19H22N2O3S2/c22-19(20-10-4-1-5-11-20)17-13-15-7-2-3-8-16(15)14-21(17)26(23,24)18-9-6-12-25-18/h2-3,6-9,12,17H,1,4-5,10-11,13-14H2
InChIKeyPTEAZVSMJLAEEN-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.88
Rot. Bonds3

About piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone

piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone (PubChem CID 2937302) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone.

Molecular Properties

Compound Namepiperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
PubChem CID2937302
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Namepiperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCC1
InChIInChI=1S/C19H22N2O3S2/c22-19(20-10-4-1-5-11-20)17-13-15-7-2-3-8-16(15)14-21(17)26(23,24)18-9-6-12-25-18/h2-3,6-9,12,17H,1,4-5,10-11,13-14H2
InChIKeyPTEAZVSMJLAEEN-UHFFFAOYSA-N
XLogP2.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The IUPAC name of piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone (CID 2937302) is piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone.
What is the SMILES notation for piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The canonical SMILES for piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone is O=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The InChIKey is PTEAZVSMJLAEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c22-19(20-10-4-1-5-11-20)17-13-15-7-2-3-8-16(15)14-21(17)26(23,24)18-9-6-12-25-18/h2-3,6-9,12,17H,1,4-5,10-11,13-14H2.
What are the key properties of piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone has a molecular weight of 390.53 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone is sourced from PubChem (CID 2937302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).