tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate

C24H29NO5S — CID 25228754

IUPACtert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate
SMILESCOc1ccc2c(c1/C=C/C(=O)OC(C)(C)C)CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C24H29NO5S/c1-17-6-9-19(10-7-17)31(27,28)25-15-14-20-18(16-25)8-12-22(29-5)21(20)11-13-23(26)30-24(2,3)4/h6-13H,14-16H2,1-5H3/b13-11+
InChIKeyNTVDBQINRAQVGC-ACCUITESSA-N
MW443.57 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate

tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate (PubChem CID 25228754) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate
PubChem CID25228754
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Nametert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate
SMILESCOc1ccc2c(c1/C=C/C(=O)OC(C)(C)C)CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C24H29NO5S/c1-17-6-9-19(10-7-17)31(27,28)25-15-14-20-18(16-25)8-12-22(29-5)21(20)11-13-23(26)30-24(2,3)4/h6-13H,14-16H2,1-5H3/b13-11+
InChIKeyNTVDBQINRAQVGC-ACCUITESSA-N
XLogP4.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate 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

(E)-3-[6-butyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enamide
CID 102281567
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
1-(5-iodo-2-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 90110466
tert-butyl (E)-3-[(3R)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-4-yl]prop-2-enoate
CID 102401002
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371
6-methoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110726130
(3-methoxy-4-propan-2-yloxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2103456
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 75159813
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate (CID 25228754) is tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate is COc1ccc2c(c1/C=C/C(=O)OC(C)(C)C)CCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate?
The InChIKey is NTVDBQINRAQVGC-ACCUITESSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-17-6-9-19(10-7-17)31(27,28)25-15-14-20-18(16-25)8-12-22(29-5)21(20)11-13-23(26)30-24(2,3)4/h6-13H,14-16H2,1-5H3/b13-11+.
What are the key properties of tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate?
tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate has a molecular weight of 443.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoate is sourced from PubChem (CID 25228754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).