N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide

C24H24N2O3S — CID 1306134

IUPACN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-18-7-13-23(14-8-18)30(28,29)25(2)22-11-9-20(10-12-22)24(27)26-16-15-19-5-3-4-6-21(19)17-26/h3-14H,15-17H2,1-2H3
InChIKeyUTOWGAVHUWKJAJ-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.02
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide

N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 1306134) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID1306134
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-18-7-13-23(14-8-18)30(28,29)25(2)22-11-9-20(10-12-22)24(27)26-16-15-19-5-3-4-6-21(19)17-26/h3-14H,15-17H2,1-2H3
InChIKeyUTOWGAVHUWKJAJ-UHFFFAOYSA-N
XLogP4.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide (CID 1306134) is N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is UTOWGAVHUWKJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-18-7-13-23(14-8-18)30(28,29)25(2)22-11-9-20(10-12-22)24(27)26-16-15-19-5-3-4-6-21(19)17-26/h3-14H,15-17H2,1-2H3.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide?
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 420.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1306134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).