3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide

C21H26N2O5S — CID 38408399

IUPAC3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)NC(C)C)c1)CC2
InChIInChI=1S/C21H26N2O5S/c1-14(2)22-29(25,26)18-7-5-6-16(10-18)21(24)23-9-8-15-11-19(27-3)20(28-4)12-17(15)13-23/h5-7,10-12,14,22H,8-9,13H2,1-4H3
InChIKeyMDCURVYNBMVUJE-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.59
Rot. Bonds6

About 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 38408399) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID38408399
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)NC(C)C)c1)CC2
InChIInChI=1S/C21H26N2O5S/c1-14(2)22-29(25,26)18-7-5-6-16(10-18)21(24)23-9-8-15-11-19(27-3)20(28-4)12-17(15)13-23/h5-7,10-12,14,22H,8-9,13H2,1-4H3
InChIKeyMDCURVYNBMVUJE-UHFFFAOYSA-N
XLogP2.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide with MolForge

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Related Compounds

methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
N-butan-2-yl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 109062908
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]urea
CID 26284086
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(methoxymethyl)phenyl]methanone
CID 38209435
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
3-(2,3-dihydroindole-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 26681015
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
CID 42093802
2-(3,4-dimethoxybenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644282
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247135
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide (CID 38408399) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide is COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)NC(C)C)c1)CC2.
What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is MDCURVYNBMVUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14(2)22-29(25,26)18-7-5-6-16(10-18)21(24)23-9-8-15-11-19(27-3)20(28-4)12-17(15)13-23/h5-7,10-12,14,22H,8-9,13H2,1-4H3.
What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide?
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 38408399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).