(2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H25ClN2O6S — CID 666362

IUPAC(2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CC2
InChIInChI=1S/C22H25ClN2O6S/c1-29-20-11-15-5-6-24(14-16(15)12-21(20)30-2)22(26)18-13-17(3-4-19(18)23)32(27,28)25-7-9-31-10-8-25/h3-4,11-13H,5-10,14H2,1-2H3
InChIKeyUHMTXTSYBGAETP-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.58
Rot. Bonds5

About (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 666362) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID666362
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name(2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CC2
InChIInChI=1S/C22H25ClN2O6S/c1-29-20-11-15-5-6-24(14-16(15)12-21(20)30-2)22(26)18-13-17(3-4-19(18)23)32(27,28)25-7-9-31-10-8-25/h3-4,11-13H,5-10,14H2,1-2H3
InChIKeyUHMTXTSYBGAETP-UHFFFAOYSA-N
XLogP2.58
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 666362) is (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1Cl)CC2.
What is the InChIKey of (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is UHMTXTSYBGAETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-29-20-11-15-5-6-24(14-16(15)12-21(20)30-2)22(26)18-13-17(3-4-19(18)23)32(27,28)25-7-9-31-10-8-25/h3-4,11-13H,5-10,14H2,1-2H3.
What are the key properties of (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 480.97 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-morpholin-4-ylsulfonylphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 666362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).