(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C23H28N2O4S — CID 42904771

IUPAC(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCCN1CCCC(OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)C1
InChIInChI=1S/C23H28N2O4S/c1-2-24-14-5-8-21(17-24)29-23(26)19-9-11-22(12-10-19)30(27,28)25-15-13-18-6-3-4-7-20(18)16-25/h3-4,6-7,9-12,21H,2,5,8,13-17H2,1H3
InChIKeyMEBKMWWVHXORKO-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.07
Rot. Bonds5

About (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 42904771) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID42904771
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCCN1CCCC(OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)C1
InChIInChI=1S/C23H28N2O4S/c1-2-24-14-5-8-21(17-24)29-23(26)19-9-11-22(12-10-19)30(27,28)25-15-13-18-6-3-4-7-20(18)16-25/h3-4,6-7,9-12,21H,2,5,8,13-17H2,1H3
InChIKeyMEBKMWWVHXORKO-UHFFFAOYSA-N
XLogP3.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate with MolForge

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Related Compounds

(1-ethylpiperidin-3-yl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 55559615
oxolan-2-ylmethyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 24518652
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
(1-ethylpyrrolidin-3-yl) 4-aminobenzoate
CID 117066621
N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
CID 1429255
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methoxypropan-2-yl)benzamide
CID 42904855
methyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]furan-3-carboxylate
CID 24621773
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2128055
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide
CID 16547816
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42980210

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 42904771) is (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is CCN1CCCC(OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)C1.
What is the InChIKey of (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is MEBKMWWVHXORKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-2-24-14-5-8-21(17-24)29-23(26)19-9-11-22(12-10-19)30(27,28)25-15-13-18-6-3-4-7-20(18)16-25/h3-4,6-7,9-12,21H,2,5,8,13-17H2,1H3.
What are the key properties of (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 428.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 42904771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).