(4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H21ClN2O4S — CID 2354229

IUPAC(4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21ClN2O4S/c21-18-6-5-16(13-19(18)28(25,26)23-9-11-27-12-10-23)20(24)22-8-7-15-3-1-2-4-17(15)14-22/h1-6,13H,7-12,14H2
InChIKeyBOQZJKWSYLBREK-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.56
Rot. Bonds3

About (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 2354229) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID2354229
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name(4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H21ClN2O4S/c21-18-6-5-16(13-19(18)28(25,26)23-9-11-27-12-10-23)20(24)22-8-7-15-3-1-2-4-17(15)14-22/h1-6,13H,7-12,14H2
InChIKeyBOQZJKWSYLBREK-UHFFFAOYSA-N
XLogP2.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 2354229) is (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCc2ccccc2C1.
What is the InChIKey of (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BOQZJKWSYLBREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c21-18-6-5-16(13-19(18)28(25,26)23-9-11-27-12-10-23)20(24)22-8-7-15-3-1-2-4-17(15)14-22/h1-6,13H,7-12,14H2.
What are the key properties of (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 420.92 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-morpholin-4-ylsulfonylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 2354229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).