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

C24H32N4O3S — CID 164624817

IUPAC6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccc(C)cc2)C3)CC1
InChIInChI=1S/C24H32N4O3S/c1-19-4-6-21(7-5-19)17-25(3)32(30,31)28-11-10-22-16-24(9-8-23(22)18-28)27-14-12-26(13-15-27)20(2)29/h4-9,16H,10-15,17-18H2,1-3H3
InChIKeyOKXKMXADQGCEEP-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.40
Rot. Bonds5

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

6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 164624817) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID164624817
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccc(C)cc2)C3)CC1
InChIInChI=1S/C24H32N4O3S/c1-19-4-6-21(7-5-19)17-25(3)32(30,31)28-11-10-22-16-24(9-8-23(22)18-28)27-14-12-26(13-15-27)20(2)29/h4-9,16H,10-15,17-18H2,1-3H3
InChIKeyOKXKMXADQGCEEP-UHFFFAOYSA-N
XLogP2.40
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 164624817) is 6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2ccc(C)cc2)C3)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is OKXKMXADQGCEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-19-4-6-21(7-5-19)17-25(3)32(30,31)28-11-10-22-16-24(9-8-23(22)18-28)27-14-12-26(13-15-27)20(2)29/h4-9,16H,10-15,17-18H2,1-3H3.
What are the key properties of 6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 456.61 g/mol, XLogP of 2.40, 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-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 164624817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).