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

C33H29N3O3S — CID 43880555

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C33H29N3O3S/c37-33(27-14-12-24(13-15-27)22-36-21-20-25-6-1-2-8-28(25)23-36)34-29-16-18-30(19-17-29)40(38,39)35-32-11-5-9-26-7-3-4-10-31(26)32/h1-19,35H,20-23H2,(H,34,37)
InChIKeyNCOPWEBPCDALDG-UHFFFAOYSA-N
MW547.68 g/mol
LogP6.45
Rot. Bonds7

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

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide (PubChem CID 43880555) has the molecular formula C33H29N3O3S and a molecular weight of 547.68 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
PubChem CID43880555
Molecular FormulaC33H29N3O3S
Molecular Weight547.68 g/mol
Exact Mass547.19
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C33H29N3O3S/c37-33(27-14-12-24(13-15-27)22-36-21-20-25-6-1-2-8-28(25)23-36)34-29-16-18-30(19-17-29)40(38,39)35-32-11-5-9-26-7-3-4-10-31(26)32/h1-19,35H,20-23H2,(H,34,37)
InChIKeyNCOPWEBPCDALDG-UHFFFAOYSA-N
XLogP6.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 93487102
N-[4-(naphthalen-1-ylsulfamoyl)phenyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43904843
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-(oxan-4-ylsulfamoyl)phenyl]benzamide
CID 90448830
N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 90448638
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
CID 144711652
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide
CID 144711689
N-(2,3-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1202921
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444
N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3366770
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-methylsulfanylphenyl)benzamide
CID 1322771

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide (CID 43880555) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide?
The InChIKey is NCOPWEBPCDALDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3S/c37-33(27-14-12-24(13-15-27)22-36-21-20-25-6-1-2-8-28(25)23-36)34-29-16-18-30(19-17-29)40(38,39)35-32-11-5-9-26-7-3-4-10-31(26)32/h1-19,35H,20-23H2,(H,34,37).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide has a molecular weight of 547.68 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 43880555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).