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

C34H36N4O3S — CID 140701304

IUPACN-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C34H36N4O3S/c39-34(30-12-10-28(11-13-30)25-37-19-18-29-8-4-5-9-31(29)26-37)35-32-14-16-33(17-15-32)42(40,41)38-22-20-36(21-23-38)24-27-6-2-1-3-7-27/h1-17H,18-26H2,(H,35,39)
InChIKeyVHQFOLBYWUVZBL-UHFFFAOYSA-N
MW580.75 g/mol
LogP5.00
Rot. Bonds8

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

N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 140701304) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID140701304
Molecular FormulaC34H36N4O3S
Molecular Weight580.75 g/mol
Exact Mass580.25
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C34H36N4O3S/c39-34(30-12-10-28(11-13-30)25-37-19-18-29-8-4-5-9-31(29)26-37)35-32-14-16-33(17-15-32)42(40,41)38-22-20-36(21-23-38)24-27-6-2-1-3-7-27/h1-17H,18-26H2,(H,35,39)
InChIKeyVHQFOLBYWUVZBL-UHFFFAOYSA-N
XLogP5.00
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 90448638
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-[dihydroxy(morpholin-4-yl)-λ4-sulfanyl]phenyl]benzamide;molecular hydrogen
CID 144711652
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-naphthalen-2-ylbenzamide
CID 43919632
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-[(2,6-dimethylmorpholin-4-yl)-dihydroxy-λ4-sulfanyl]phenyl]benzamide
CID 144711689
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
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(oxan-4-ylsulfamoyl)phenyl]benzamide
CID 90448830
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-bromo-3-chlorophenyl)benzamide
CID 43924894

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 140701304) is N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is VHQFOLBYWUVZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3S/c39-34(30-12-10-28(11-13-30)25-37-19-18-29-8-4-5-9-31(29)26-37)35-32-14-16-33(17-15-32)42(40,41)38-22-20-36(21-23-38)24-27-6-2-1-3-7-27/h1-17H,18-26H2,(H,35,39).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 580.75 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 140701304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).