2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

C23H22ClNO4S — CID 174519865

IUPAC2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1
InChIInChI=1S/C23H22ClNO4S/c1-2-28-19-7-9-20(10-8-19)29-23-12-11-21(15-22(23)24)30(26,27)25-14-13-17-5-3-4-6-18(17)16-25/h3-12,15H,2,13-14,16H2,1H3
InChIKeyQRWHHYHLSLLARY-UHFFFAOYSA-N
MW443.95 g/mol
LogP5.28
Rot. Bonds6

About 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 174519865) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID174519865
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Name2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1
InChIInChI=1S/C23H22ClNO4S/c1-2-28-19-7-9-20(10-8-19)29-23-12-11-21(15-22(23)24)30(26,27)25-14-13-17-5-3-4-6-18(17)16-25/h3-12,15H,2,13-14,16H2,1H3
InChIKeyQRWHHYHLSLLARY-UHFFFAOYSA-N
XLogP5.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
2-(4-ethoxy-2,3-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 4914550
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
4-(4-ethoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870648
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
1-(2-chlorophenyl)sulfonyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 2525429
6-[4-(2-chlorophenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 72719553
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16546265
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 45373966
11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628477
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43975638

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 174519865) is 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1.
What is the InChIKey of 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QRWHHYHLSLLARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-2-28-19-7-9-20(10-8-19)29-23-12-11-21(15-22(23)24)30(26,27)25-14-13-17-5-3-4-6-18(17)16-25/h3-12,15H,2,13-14,16H2,1H3.
What are the key properties of 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 443.95 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174519865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).