N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

C20H24N2O3S — CID 26590878

IUPACN-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESCCCCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H24N2O3S/c1-2-3-12-21-20(23)17-9-6-10-19(14-17)26(24,25)22-13-11-16-7-4-5-8-18(16)15-22/h4-10,14H,2-3,11-13,15H2,1H3,(H,21,23)
InChIKeyLFZLTCPNLGAEOF-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.96
Rot. Bonds6

About N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide

N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 26590878) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID26590878
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC NameN-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESCCCCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H24N2O3S/c1-2-3-12-21-20(23)17-9-6-10-19(14-17)26(24,25)22-13-11-16-7-4-5-8-18(16)15-22/h4-10,14H,2-3,11-13,15H2,1H3,(H,21,23)
InChIKeyLFZLTCPNLGAEOF-UHFFFAOYSA-N
XLogP2.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(2-methylimidazol-1-yl)propyl]benzamide
CID 55958214
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
CID 109055330
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 31831964
N-(3-aminopropyl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzamide;hydrochloride
CID 119408776
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55977376
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907244

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 26590878) is N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is CCCCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is LFZLTCPNLGAEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-3-12-21-20(23)17-9-6-10-19(14-17)26(24,25)22-13-11-16-7-4-5-8-18(16)15-22/h4-10,14H,2-3,11-13,15H2,1H3,(H,21,23).
What are the key properties of N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 372.49 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 26590878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).