3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C22H27NO3S — CID 110410948

IUPAC3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27NO3S/c1-22(2,3)19-8-10-20(11-9-19)27(25,26)15-13-21(24)23-14-12-17-6-4-5-7-18(17)16-23/h4-11H,12-16H2,1-3H3
InChIKeyUQILEMOBUXKICP-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.73
Rot. Bonds4

About 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 110410948) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID110410948
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27NO3S/c1-22(2,3)19-8-10-20(11-9-19)27(25,26)15-13-21(24)23-14-12-17-6-4-5-7-18(17)16-23/h4-11H,12-16H2,1-3H3
InChIKeyUQILEMOBUXKICP-UHFFFAOYSA-N
XLogP3.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 110370945
3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one
CID 121153383
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]sulfonyl-2-ethyl-4H-1,4-benzothiazin-3-one
CID 155900658
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 122162017
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110648366
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 110410948) is 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(C)(C)c1ccc(S(=O)(=O)CCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is UQILEMOBUXKICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-22(2,3)19-8-10-20(11-9-19)27(25,26)15-13-21(24)23-14-12-17-6-4-5-7-18(17)16-23/h4-11H,12-16H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 385.53 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 110410948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).