N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

C29H32N4O4S — CID 90448638

IUPACN-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC1
InChIInChI=1S/C29H32N4O4S/c1-22(34)32-16-18-33(19-17-32)38(36,37)28-12-10-27(11-13-28)30-29(35)25-8-6-23(7-9-25)20-31-15-14-24-4-2-3-5-26(24)21-31/h2-13H,14-21H2,1H3,(H,30,35)
InChIKeyLAZBIRBAKREDEB-UHFFFAOYSA-N
MW532.67 g/mol
LogP3.35
Rot. Bonds6

About N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 90448638) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID90448638
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC1
InChIInChI=1S/C29H32N4O4S/c1-22(34)32-16-18-33(19-17-32)38(36,37)28-12-10-27(11-13-28)30-29(35)25-8-6-23(7-9-25)20-31-15-14-24-4-2-3-5-26(24)21-31/h2-13H,14-21H2,1H3,(H,30,35)
InChIKeyLAZBIRBAKREDEB-UHFFFAOYSA-N
XLogP3.35
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
CID 144711652
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 43880555
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
CID 90448830
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 92679944
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
4-(chloromethyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 169172264
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925178
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 90448638) is N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is LAZBIRBAKREDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-22(34)32-16-18-33(19-17-32)38(36,37)28-12-10-27(11-13-28)30-29(35)25-8-6-23(7-9-25)20-31-15-14-24-4-2-3-5-26(24)21-31/h2-13H,14-21H2,1H3,(H,30,35).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 532.67 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 90448638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).