3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide

C23H29N3O3S — CID 68822276

IUPAC3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide
SMILESNC(c1cccc(C(=O)NC2CCCCC2)c1)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H29N3O3S/c24-22(30(28,29)26-14-13-17-7-4-5-8-20(17)16-26)18-9-6-10-19(15-18)23(27)25-21-11-2-1-3-12-21/h4-10,15,21-22H,1-3,11-14,16,24H2,(H,25,27)
InChIKeyVVXXRESERJDOBC-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.09
Rot. Bonds5

About 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide

3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide (PubChem CID 68822276) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide
PubChem CID68822276
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide
SMILESNC(c1cccc(C(=O)NC2CCCCC2)c1)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H29N3O3S/c24-22(30(28,29)26-14-13-17-7-4-5-8-20(17)16-26)18-9-6-10-19(15-18)23(27)25-21-11-2-1-3-12-21/h4-10,15,21-22H,1-3,11-14,16,24H2,(H,25,27)
InChIKeyVVXXRESERJDOBC-UHFFFAOYSA-N
XLogP3.09
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxamide
CID 109250307
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxamide
CID 109081387
N-cyclopentyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 6503835
N-cyclopentyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophene-2-carboxamide
CID 51297984
N-cyclohexyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,2-diphenylacetyl)amino]benzamide
CID 42659859
N-cyclohexyl-3-[(2,2-diphenylacetyl)amino]benzamide
CID 2239978
N-(3,4-dihydro-2H-chromen-3-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 86988974
N-cycloheptyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051684
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
N-cycloheptyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazine-3-carboxamide
CID 109121742
5-(cyclohexylcarbamoylamino)-N-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 1067428

Frequently Asked Questions

What is the IUPAC name of 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide?
The IUPAC name of 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide (CID 68822276) is 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide?
The canonical SMILES for 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide is NC(c1cccc(C(=O)NC2CCCCC2)c1)S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide?
The InChIKey is VVXXRESERJDOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c24-22(30(28,29)26-14-13-17-7-4-5-8-20(17)16-26)18-9-6-10-19(15-18)23(27)25-21-11-2-1-3-12-21/h4-10,15,21-22H,1-3,11-14,16,24H2,(H,25,27).
What are the key properties of 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide?
3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide has a molecular weight of 427.57 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)methyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 68822276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).