4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide

C28H31N3O4S — CID 90448830

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H31N3O4S/c32-28(29-25-9-11-27(12-10-25)36(33,34)30-26-14-17-35-18-15-26)23-7-5-21(6-8-23)19-31-16-13-22-3-1-2-4-24(22)20-31/h1-12,26,30H,13-20H2,(H,29,32)
InChIKeyMYPUTIRJPHCYIH-UHFFFAOYSA-N
MW505.64 g/mol
LogP3.95
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide (PubChem CID 90448830) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
PubChem CID90448830
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H31N3O4S/c32-28(29-25-9-11-27(12-10-25)36(33,34)30-26-14-17-35-18-15-26)23-7-5-21(6-8-23)19-31-16-13-22-3-1-2-4-24(22)20-31/h1-12,26,30H,13-20H2,(H,29,32)
InChIKeyMYPUTIRJPHCYIH-UHFFFAOYSA-N
XLogP3.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
CID 144711652
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide
CID 144711689
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 43880555
N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 90448638
4-(cyclopropylsulfamoyl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]benzamide
CID 24618223
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-morpholin-4-ylsulfinylphenyl)benzamide
CID 123711172
4-(cyclopentylsulfamoyl)-N-(4-ethylphenyl)benzamide
CID 109059369
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
N-(4-acetamidophenyl)-4-(cyclopropylsulfamoyl)benzamide
CID 30683390
4-(difluoromethylsulfonyl)-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 78829467

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide (CID 90448830) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)NC2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide?
The InChIKey is MYPUTIRJPHCYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c32-28(29-25-9-11-27(12-10-25)36(33,34)30-26-14-17-35-18-15-26)23-7-5-21(6-8-23)19-31-16-13-22-3-1-2-4-24(22)20-31/h1-12,26,30H,13-20H2,(H,29,32).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide has a molecular weight of 505.64 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 90448830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).