N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide

C27H30N2O5S — CID 984356

IUPACN-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc1)CC2
InChIInChI=1S/C27H30N2O5S/c1-18-5-6-19(2)26(13-18)35(31,32)28-16-20-7-9-21(10-8-20)27(30)29-12-11-22-14-24(33-3)25(34-4)15-23(22)17-29/h5-10,13-15,28H,11-12,16-17H2,1-4H3
InChIKeyRRWOJNASDSQGGI-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.00
Rot. Bonds7

About N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide

N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 984356) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide
PubChem CID984356
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC NameN-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc1)CC2
InChIInChI=1S/C27H30N2O5S/c1-18-5-6-19(2)26(13-18)35(31,32)28-16-20-7-9-21(10-8-20)27(30)29-12-11-22-14-24(33-3)25(34-4)15-23(22)17-29/h5-10,13-15,28H,11-12,16-17H2,1-4H3
InChIKeyRRWOJNASDSQGGI-UHFFFAOYSA-N
XLogP4.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide with MolForge

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Related Compounds

[4-(aminomethyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119266159
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110371060
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069
5-fluoro-2-methyl-N-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]methyl]benzenesulfonamide
CID 53102645
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 84544905
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 38408399

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide (CID 984356) is N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide is COc1cc2c(cc1OC)CN(C(=O)c1ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc1)CC2.
What is the InChIKey of N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is RRWOJNASDSQGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-18-5-6-19(2)26(13-18)35(31,32)28-16-20-7-9-21(10-8-20)27(30)29-12-11-22-14-24(33-3)25(34-4)15-23(22)17-29/h5-10,13-15,28H,11-12,16-17H2,1-4H3.
What are the key properties of N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide?
N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 494.61 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 984356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).