N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C21H24N2O4S — CID 70605752

IUPACN-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCC(=Cc1ccc(OC)cc1)S(=O)(=O)NC(=O)C1NCCc2ccccc21
InChIInChI=1S/C21H24N2O4S/c1-3-18(14-15-8-10-17(27-2)11-9-15)28(25,26)23-21(24)20-19-7-5-4-6-16(19)12-13-22-20/h4-11,14,20,22H,3,12-13H2,1-2H3,(H,23,24)
InChIKeyJBOWDIBZXHZDMX-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.78
Rot. Bonds6

About N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 70605752) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID70605752
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC NameN-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCC(=Cc1ccc(OC)cc1)S(=O)(=O)NC(=O)C1NCCc2ccccc21
InChIInChI=1S/C21H24N2O4S/c1-3-18(14-15-8-10-17(27-2)11-9-15)28(25,26)23-21(24)20-19-7-5-4-6-16(19)12-13-22-20/h4-11,14,20,22H,3,12-13H2,1-2H3,(H,23,24)
InChIKeyJBOWDIBZXHZDMX-UHFFFAOYSA-N
XLogP2.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 70605752) is N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is CCC(=Cc1ccc(OC)cc1)S(=O)(=O)NC(=O)C1NCCc2ccccc21.
What is the InChIKey of N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is JBOWDIBZXHZDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-18(14-15-8-10-17(27-2)11-9-15)28(25,26)23-21(24)20-19-7-5-4-6-16(19)12-13-22-20/h4-11,14,20,22H,3,12-13H2,1-2H3,(H,23,24).
What are the key properties of N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)but-1-en-2-ylsulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 70605752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).