4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide

C21H26N2O3S — CID 110370945

IUPAC4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)18-8-10-19(11-9-18)27(25,26)22-14-20(24)23-13-12-16-6-4-5-7-17(16)15-23/h4-11,22H,12-15H2,1-3H3
InChIKeyKEDCUZOGPXPTHB-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.85
Rot. Bonds4

About 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide

4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 110370945) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID110370945
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O3S/c1-21(2,3)18-8-10-19(11-9-18)27(25,26)22-14-20(24)23-13-12-16-6-4-5-7-17(16)15-23/h4-11,22H,12-15H2,1-3H3
InChIKeyKEDCUZOGPXPTHB-UHFFFAOYSA-N
XLogP2.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethylbenzenesulfonamide
CID 110370913
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 110370938
4-tert-butyl-N-[2-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]benzenesulfonamide
CID 90620917
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370914
3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110410948
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 3235747
4-tert-butyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112991053
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110370943
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
CID 10069593
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
4-tert-butyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995708

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide (CID 110370945) is 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is KEDCUZOGPXPTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(2,3)18-8-10-19(11-9-18)27(25,26)22-14-20(24)23-13-12-16-6-4-5-7-17(16)15-23/h4-11,22H,12-15H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide?
4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 110370945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).