4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide

C26H35N3O3S — CID 16559256

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide
SMILESCN(C)C1(CNC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CCCCCC1
InChIInChI=1S/C26H35N3O3S/c1-28(2)26(16-7-3-4-8-17-26)20-27-25(30)22-11-13-24(14-12-22)33(31,32)29-18-15-21-9-5-6-10-23(21)19-29/h5-6,9-14H,3-4,7-8,15-20H2,1-2H3,(H,27,30)
InChIKeyRGUDILCMRAETFB-UHFFFAOYSA-N
MW469.65 g/mol
LogP3.82
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide (PubChem CID 16559256) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide
PubChem CID16559256
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide
SMILESCN(C)C1(CNC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CCCCCC1
InChIInChI=1S/C26H35N3O3S/c1-28(2)26(16-7-3-4-8-17-26)20-27-25(30)22-11-13-24(14-12-22)33(31,32)29-18-15-21-9-5-6-10-23(21)19-29/h5-6,9-14H,3-4,7-8,15-20H2,1-2H3,(H,27,30)
InChIKeyRGUDILCMRAETFB-UHFFFAOYSA-N
XLogP3.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 4881417
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 2458744
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 6363547
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 28553682
4-(difluoromethylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide
CID 16572718
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 90581169
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 2449881
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methoxypropan-2-yl)benzamide
CID 42904855
N-[[1-(dimethylamino)cyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 21409921
N-[[1-(dimethylamino)cyclopentyl]methyl]-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 55735491
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide (CID 16559256) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide is CN(C)C1(CNC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CCCCCC1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide?
The InChIKey is RGUDILCMRAETFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-28(2)26(16-7-3-4-8-17-26)20-27-25(30)22-11-13-24(14-12-22)33(31,32)29-18-15-21-9-5-6-10-23(21)19-29/h5-6,9-14H,3-4,7-8,15-20H2,1-2H3,(H,27,30).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide has a molecular weight of 469.65 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide is sourced from PubChem (CID 16559256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).