4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone

C24H32N4O5S — CID 175242885

IUPAC4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCNCC1.CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H20N2O4S.C6H12N2O/c1-19(12-14-6-8-16(9-7-14)18(21)22)25(23,24)20-11-10-15-4-2-3-5-17(15)13-20;1-6(9)8-4-2-7-3-5-8/h2-9H,10-13H2,1H3,(H,21,22);7H,2-5H2,1H3
InChIKeyUSOVYSFBOQUJRQ-UHFFFAOYSA-N
MW488.61 g/mol
LogP1.56
Rot. Bonds5

About 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone

4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone (PubChem CID 175242885) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone.

Molecular Properties

Compound Name4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone
PubChem CID175242885
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCNCC1.CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H20N2O4S.C6H12N2O/c1-19(12-14-6-8-16(9-7-14)18(21)22)25(23,24)20-11-10-15-4-2-3-5-17(15)13-20;1-6(9)8-4-2-7-3-5-8/h2-9H,10-13H2,1H3,(H,21,22);7H,2-5H2,1H3
InChIKeyUSOVYSFBOQUJRQ-UHFFFAOYSA-N
XLogP1.56
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone with MolForge

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Related Compounds

N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 53499305
6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 164624817
4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
CID 61405190
N-[(4-fluorophenyl)methyl]-N-methylpiperazine-1-sulfonamide
CID 54979213
N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 66186857
2-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]ethanone;N,N-diethylethanamine;4-[2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-2-oxoethyl]benzenesulfonic acid;1-piperazin-1-ylethanone;thionyl dichloride
CID 158034042
N-methyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 63298216
N-(2-hydroxypropyl)-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 136525184
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 25499499
N-piperidin-4-yl-N-propyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 119993621
N-benzyl-N-methyl-2,3-dihydroindole-1-sulfonamide
CID 110865657
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone?
The IUPAC name of 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone (CID 175242885) is 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone.
What is the SMILES notation for 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone?
The canonical SMILES for 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone is CC(=O)N1CCNCC1.CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone?
The InChIKey is USOVYSFBOQUJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S.C6H12N2O/c1-19(12-14-6-8-16(9-7-14)18(21)22)25(23,24)20-11-10-15-4-2-3-5-17(15)13-20;1-6(9)8-4-2-7-3-5-8/h2-9H,10-13H2,1H3,(H,21,22);7H,2-5H2,1H3.
What are the key properties of 4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone?
4-[[3,4-dihydro-1H-isoquinolin-2-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone has a molecular weight of 488.61 g/mol, XLogP of 1.56, 5 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-ylsulfonyl(methyl)amino]methyl]benzoic acid;1-piperazin-1-ylethanone is sourced from PubChem (CID 175242885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).