N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide

C20H24N2O5S — CID 6572776

IUPACN-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIInChI=1S/C20H24N2O5S/c1-13-18-12-20(27-4)19(26-3)11-15(18)9-10-22(13)28(24,25)17-7-5-16(6-8-17)21-14(2)23/h5-8,11-13H,9-10H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyPSCBNHWQYYTSHK-ZDUSSCGKSA-N
MW404.49 g/mol
LogP2.97
Rot. Bonds5

About N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide

N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide (PubChem CID 6572776) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
PubChem CID6572776
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC NameN-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
SMILESCOc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIInChI=1S/C20H24N2O5S/c1-13-18-12-20(27-4)19(26-3)11-15(18)9-10-22(13)28(24,25)17-7-5-16(6-8-17)21-14(2)23/h5-8,11-13H,9-10H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyPSCBNHWQYYTSHK-ZDUSSCGKSA-N
XLogP2.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide with MolForge

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Related Compounds

6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6975909
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
N-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 110750745
N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 2037282
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942459
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
methyl 2-[(1S)-2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942462
N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 7680881
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylate
CID 7058608

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide (CID 6572776) is N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide is COc1cc2c(cc1OC)[C@H](C)N(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2.
What is the InChIKey of N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide?
The InChIKey is PSCBNHWQYYTSHK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-18-12-20(27-4)19(26-3)11-15(18)9-10-22(13)28(24,25)17-7-5-16(6-8-17)21-14(2)23/h5-8,11-13H,9-10H2,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide?
N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide has a molecular weight of 404.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 6572776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).