2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C20H22N2O4S — CID 110618453

IUPAC2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)CN(C(C)=O)CC3)c1
InChIInChI=1S/C20H22N2O4S/c1-13-4-5-17(14(2)23)11-20(13)21-27(25,26)19-7-6-16-8-9-22(15(3)24)12-18(16)10-19/h4-7,10-11,21H,8-9,12H2,1-3H3
InChIKeyANAMHHXEFNSDQS-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.90
Rot. Bonds4

About 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 110618453) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID110618453
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)CN(C(C)=O)CC3)c1
InChIInChI=1S/C20H22N2O4S/c1-13-4-5-17(14(2)23)11-20(13)21-27(25,26)19-7-6-16-8-9-22(15(3)24)12-18(16)10-19/h4-7,10-11,21H,8-9,12H2,1-3H3
InChIKeyANAMHHXEFNSDQS-UHFFFAOYSA-N
XLogP2.90
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-N-(2,6-dimethylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300841
2-acetyl-N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300854
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875
2-acetyl-N-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300869
2-acetyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 51984543
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300879
methyl 3-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]benzoate
CID 110300877
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(5-acetyl-2-methylphenyl)-4-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 110618410
2-acetyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 59018219
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 110618453) is 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)CN(C(C)=O)CC3)c1.
What is the InChIKey of 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is ANAMHHXEFNSDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-4-5-17(14(2)23)11-20(13)21-27(25,26)19-7-6-16-8-9-22(15(3)24)12-18(16)10-19/h4-7,10-11,21H,8-9,12H2,1-3H3.
What are the key properties of 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 386.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 110618453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).