N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide

C24H33N3O3S — CID 86690653

IUPACN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(C)(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C24H33N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24(2,3)4)31(29,30)19-22-8-6-5-7-9-22/h5-13H,14-19H2,1-4H3
InChIKeyCJNJFDAOALULTN-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.49
Rot. Bonds6

About N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide

N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide (PubChem CID 86690653) 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-tert-butyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide
PubChem CID86690653
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(C)(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C24H33N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24(2,3)4)31(29,30)19-22-8-6-5-7-9-22/h5-13H,14-19H2,1-4H3
InChIKeyCJNJFDAOALULTN-UHFFFAOYSA-N
XLogP3.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.49
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-tert-butyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide (CID 86690653) is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide is CC(=O)N1CCN(c2ccc(CN(C(C)(C)C)S(=O)(=O)Cc3ccccc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide?
The InChIKey is CJNJFDAOALULTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-20(28)25-14-16-26(17-15-25)23-12-10-21(11-13-23)18-27(24(2,3)4)31(29,30)19-22-8-6-5-7-9-22/h5-13H,14-19H2,1-4H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-tert-butyl-1-phenylmethanesulfonamide has a molecular weight of 443.61 g/mol, XLogP of 3.49, 6 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-tert-butyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 86690653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).