3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide

C22H26N2O3S — CID 31831964

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide
SMILESC=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H26N2O3S/c1-4-23(15-17(2)3)22(25)19-10-7-11-21(14-19)28(26,27)24-13-12-18-8-5-6-9-20(18)16-24/h5-11,14H,2,4,12-13,15-16H2,1,3H3
InChIKeyBAOILZJNUBYCNC-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.47
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide (PubChem CID 31831964) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide
PubChem CID31831964
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide
SMILESC=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H26N2O3S/c1-4-23(15-17(2)3)22(25)19-10-7-11-21(14-19)28(26,27)24-13-12-18-8-5-6-9-20(18)16-24/h5-11,14H,2,4,12-13,15-16H2,1,3H3
InChIKeyBAOILZJNUBYCNC-UHFFFAOYSA-N
XLogP3.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(2-methylbutyl)benzamide
CID 86934033
3-(4-benzylpiperazin-1-yl)sulfonyl-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 52551951
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
N-[(4-cyanophenyl)methyl]-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylbenzamide
CID 39858935
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 26979300
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295
[2-(4-ethylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3985576
2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide
CID 86939438

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide (CID 31831964) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide is C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
The InChIKey is BAOILZJNUBYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-23(15-17(2)3)22(25)19-10-7-11-21(14-19)28(26,27)24-13-12-18-8-5-6-9-20(18)16-24/h5-11,14H,2,4,12-13,15-16H2,1,3H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide has a molecular weight of 398.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide is sourced from PubChem (CID 31831964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).