4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

C28H31N3O3S — CID 2279440

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H31N3O3S/c32-28(29-26-12-14-27(15-13-26)35(33,34)31-17-4-1-5-18-31)24-10-8-22(9-11-24)20-30-19-16-23-6-2-3-7-25(23)21-30/h2-3,6-15H,1,4-5,16-21H2,(H,29,32)
InChIKeyZWLIOLNWONUVEB-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.67
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (PubChem CID 2279440) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
PubChem CID2279440
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C28H31N3O3S/c32-28(29-26-12-14-27(15-13-26)35(33,34)31-17-4-1-5-18-31)24-10-8-22(9-11-24)20-30-19-16-23-6-2-3-7-25(23)21-30/h2-3,6-15H,1,4-5,16-21H2,(H,29,32)
InChIKeyZWLIOLNWONUVEB-UHFFFAOYSA-N
XLogP4.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-(Aminosulfonyl)phenyl)-4-tert-butylbenzamide
CID 315810
4-(1,3-Dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide
CID 1124687
N-(4-{[(1-butyrylpiperidin-4-yl)amino]sulfonyl}-1-naphthyl)-2-methylbenzamide
CID 10391001
N,N-diethyl-6-oxo-5,6-dihydrophenanthridine-2-sulfonamide
CID 6324455
N-Phenyl-3-(1-piperidinylsulfonyl)benzamide
CID 558837
N-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]sulfamoyl]phenyl]acetamide
CID 4261850
4-(3,4-Dihydroquinolin-1(2h)-Ylcarbonyl)benzenesulfonamide
CID 91827503
3-(4-phenylpiperazin-1-yl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 3610813
4-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]benzamide
CID 738960
N-(4-sulfamoylphenyl)naphthalene-1-carboxamide
CID 788220
2-methyl-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 1010558
N-[4-(acetylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 1221316

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (CID 2279440) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is ZWLIOLNWONUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c32-28(29-26-12-14-27(15-13-26)35(33,34)31-17-4-1-5-18-31)24-10-8-22(9-11-24)20-30-19-16-23-6-2-3-7-25(23)21-30/h2-3,6-15H,1,4-5,16-21H2,(H,29,32).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 489.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 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-piperidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 2279440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).