3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide

C24H25N3O3S — CID 86929541

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C)n1
InChIInChI=1S/C24H25N3O3S/c1-16-13-17(2)25-18(3)23(16)26-24(28)20-9-6-10-22(14-20)31(29,30)27-12-11-19-7-4-5-8-21(19)15-27/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,28)
InChIKeyTZRPYGHUZKNZRP-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.01
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide (PubChem CID 86929541) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
PubChem CID86929541
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C)n1
InChIInChI=1S/C24H25N3O3S/c1-16-13-17(2)25-18(3)23(16)26-24(28)20-9-6-10-22(14-20)31(29,30)27-12-11-19-7-4-5-8-21(19)15-27/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,28)
InChIKeyTZRPYGHUZKNZRP-UHFFFAOYSA-N
XLogP4.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide (CID 86929541) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide is Cc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C)n1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide?
The InChIKey is TZRPYGHUZKNZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-16-13-17(2)25-18(3)23(16)26-24(28)20-9-6-10-22(14-20)31(29,30)27-12-11-19-7-4-5-8-21(19)15-27/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,28).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide has a molecular weight of 435.55 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide is sourced from PubChem (CID 86929541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).