N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide

C23H26N2O4S — CID 91624485

IUPACN-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C23H26N2O4S/c1-30(28,29)21-9-2-16(3-10-21)4-11-22(26)24-20-8-7-17-12-13-25(15-19(17)14-20)23(27)18-5-6-18/h2-3,7-10,14,18H,4-6,11-13,15H2,1H3,(H,24,26)
InChIKeyFHVWEQNFSQZNGI-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.96
Rot. Bonds6

About N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide

N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide (PubChem CID 91624485) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide
PubChem CID91624485
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C23H26N2O4S/c1-30(28,29)21-9-2-16(3-10-21)4-11-22(26)24-20-8-7-17-12-13-25(15-19(17)14-20)23(27)18-5-6-18/h2-3,7-10,14,18H,4-6,11-13,15H2,1H3,(H,24,26)
InChIKeyFHVWEQNFSQZNGI-UHFFFAOYSA-N
XLogP2.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944208
3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 16929997
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propane-2-sulfonamide
CID 16944218
2-(4-tert-butylphenoxy)-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943550
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359
3-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)propanamide
CID 18195960
N-(1-ethyl-2-oxo-3H-indol-5-yl)-3-(4-methylsulfonylphenyl)propanamide
CID 91624454
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide
CID 16943758
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16944197
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide
CID 16943535
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methoxyphenyl)propanamide
CID 16943212

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide (CID 91624485) is N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide is CS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)C2CC2)CC3)cc1.
What is the InChIKey of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide?
The InChIKey is FHVWEQNFSQZNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-30(28,29)21-9-2-16(3-10-21)4-11-22(26)24-20-8-7-17-12-13-25(15-19(17)14-20)23(27)18-5-6-18/h2-3,7-10,14,18H,4-6,11-13,15H2,1H3,(H,24,26).
What are the key properties of N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide?
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide has a molecular weight of 426.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 91624485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).