N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

C24H33N3O3S — CID 86346645

IUPACN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
InChIKeyCYRKYCCPWKLCDV-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.34
Rot. Bonds8

About N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 86346645) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID86346645
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3
InChIKeyCYRKYCCPWKLCDV-UHFFFAOYSA-N
XLogP3.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.34
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 N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 86346645) is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is CYRKYCCPWKLCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-20(2)17-27(31(29,30)19-23-7-5-4-6-8-23)18-22-9-11-24(12-10-22)26-15-13-25(14-16-26)21(3)28/h4-12,20H,13-19H2,1-3H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 443.61 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 86346645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).