3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide

C23H26N4O3S — CID 55958214

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
SMILESCc1nccn1CCCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N4O3S/c1-18-24-12-15-26(18)13-5-11-25-23(28)20-8-4-9-22(16-20)31(29,30)27-14-10-19-6-2-3-7-21(19)17-27/h2-4,6-9,12,15-16H,5,10-11,13-14,17H2,1H3,(H,25,28)
InChIKeyZEBVSZVZIDBNFI-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.76
Rot. Bonds7

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide (PubChem CID 55958214) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
PubChem CID55958214
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
SMILESCc1nccn1CCCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N4O3S/c1-18-24-12-15-26(18)13-5-11-25-23(28)20-8-4-9-22(16-20)31(29,30)27-14-10-19-6-2-3-7-21(19)17-27/h2-4,6-9,12,15-16H,5,10-11,13-14,17H2,1H3,(H,25,28)
InChIKeyZEBVSZVZIDBNFI-UHFFFAOYSA-N
XLogP2.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
N-(3-aminopropyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzamide;hydrochloride
CID 119408776
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 86929541
methyl 7-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]heptanoate
CID 46441919
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55959113
N-(5-chloro-2-pyridinyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 39753707
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(2-phenoxyethyl)benzamide
CID 32935559

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide (CID 55958214) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide is Cc1nccn1CCCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
The InChIKey is ZEBVSZVZIDBNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-18-24-12-15-26(18)13-5-11-25-23(28)20-8-4-9-22(16-20)31(29,30)27-14-10-19-6-2-3-7-21(19)17-27/h2-4,6-9,12,15-16H,5,10-11,13-14,17H2,1H3,(H,25,28).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide has a molecular weight of 438.55 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide is sourced from PubChem (CID 55958214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).