N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide

C23H28N2O3S — CID 16930140

IUPACN-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)C4CCCCC4)cc3C2)cc1
InChIInChI=1S/C23H28N2O3S/c1-17-7-11-22(12-8-17)29(27,28)25-14-13-18-9-10-21(15-20(18)16-25)24-23(26)19-5-3-2-4-6-19/h7-12,15,19H,2-6,13-14,16H2,1H3,(H,24,26)
InChIKeyROOIAWIOISFQCY-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.26
Rot. Bonds4

About N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide

N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide (PubChem CID 16930140) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
PubChem CID16930140
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)C4CCCCC4)cc3C2)cc1
InChIInChI=1S/C23H28N2O3S/c1-17-7-11-22(12-8-17)29(27,28)25-14-13-18-9-10-21(15-20(18)16-25)24-23(26)19-5-3-2-4-6-19/h7-12,15,19H,2-6,13-14,16H2,1H3,(H,24,26)
InChIKeyROOIAWIOISFQCY-UHFFFAOYSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16930858
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanesulfonamide
CID 16926192
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
2-ethoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930185
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942823
(2R)-N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
CID 25297833
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzenesulfonamide
CID 16926172

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide (CID 16930140) is N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide is Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)C4CCCCC4)cc3C2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide?
The InChIKey is ROOIAWIOISFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17-7-11-22(12-8-17)29(27,28)25-14-13-18-9-10-21(15-20(18)16-25)24-23(26)19-5-3-2-4-6-19/h7-12,15,19H,2-6,13-14,16H2,1H3,(H,24,26).
What are the key properties of N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide?
N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide has a molecular weight of 412.56 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide is sourced from PubChem (CID 16930140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).