N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

C21H26N2O3S — CID 110288886

IUPACN,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESCC(C)C1c2ccccc2CCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15(2)20-19-8-6-5-7-16(19)13-14-23(20)21(24)17-9-11-18(12-10-17)27(25,26)22(3)4/h5-12,15,20H,13-14H2,1-4H3
InChIKeyDZERNKVNFKIZGC-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.33
Rot. Bonds4

About N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide

N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (PubChem CID 110288886) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
PubChem CID110288886
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
SMILESCC(C)C1c2ccccc2CCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15(2)20-19-8-6-5-7-16(19)13-14-23(20)21(24)17-9-11-18(12-10-17)27(25,26)22(3)4/h5-12,15,20H,13-14H2,1-4H3
InChIKeyDZERNKVNFKIZGC-UHFFFAOYSA-N
XLogP3.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300
(3-methylphenyl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110288878
4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110289221
3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110628080
7-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3H-quinazolin-4-one
CID 155954274
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
4-(dimethylsulfamoyl)-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 30875842
N,N-dimethyl-4-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 2556261
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658
4-chloro-N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-methylbenzenesulfonamide
CID 2228314
N-[3-oxo-3-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 110354331
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 38107052

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide (CID 110288886) is N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is CC(C)C1c2ccccc2CCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
The InChIKey is DZERNKVNFKIZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(2)20-19-8-6-5-7-16(19)13-14-23(20)21(24)17-9-11-18(12-10-17)27(25,26)22(3)4/h5-12,15,20H,13-14H2,1-4H3.
What are the key properties of N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide?
N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide is sourced from PubChem (CID 110288886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).