6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C23H29ClN4O3S — CID 164614702

IUPAC6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2cccc(Cl)c2)C3)CC1
InChIInChI=1S/C23H29ClN4O3S/c1-18(29)26-10-12-27(13-11-26)23-7-6-21-17-28(9-8-20(21)15-23)32(30,31)25(2)16-19-4-3-5-22(24)14-19/h3-7,14-15H,8-13,16-17H2,1-2H3
InChIKeyOEXQEIJFWWNNLU-UHFFFAOYSA-N
MW477.03 g/mol
LogP2.74
Rot. Bonds5

About 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 164614702) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID164614702
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC Name6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2cccc(Cl)c2)C3)CC1
InChIInChI=1S/C23H29ClN4O3S/c1-18(29)26-10-12-27(13-11-26)23-7-6-21-17-28(9-8-20(21)15-23)32(30,31)25(2)16-19-4-3-5-22(24)14-19/h3-7,14-15H,8-13,16-17H2,1-2H3
InChIKeyOEXQEIJFWWNNLU-UHFFFAOYSA-N
XLogP2.74
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 164614702) is 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2cccc(Cl)c2)C3)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is OEXQEIJFWWNNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-18(29)26-10-12-27(13-11-26)23-7-6-21-17-28(9-8-20(21)15-23)32(30,31)25(2)16-19-4-3-5-22(24)14-19/h3-7,14-15H,8-13,16-17H2,1-2H3.
What are the key properties of 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 477.03 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 164614702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).