N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide

C20H25N3O3S — CID 112981750

IUPACN-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(C=O)CC3)cc2)c(C)c1
InChIInChI=1S/C20H25N3O3S/c1-15-12-16(2)20(17(3)13-15)27(25,26)21-18-4-6-19(7-5-18)23-10-8-22(14-24)9-11-23/h4-7,12-14,21H,8-11H2,1-3H3
InChIKeyHKKISAXNGTYDBY-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.69
Rot. Bonds5

About N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide

N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 112981750) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID112981750
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(C=O)CC3)cc2)c(C)c1
InChIInChI=1S/C20H25N3O3S/c1-15-12-16(2)20(17(3)13-15)27(25,26)21-18-4-6-19(7-5-18)23-10-8-22(14-24)9-11-23/h4-7,12-14,21H,8-11H2,1-3H3
InChIKeyHKKISAXNGTYDBY-UHFFFAOYSA-N
XLogP2.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide (CID 112981750) is N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(C=O)CC3)cc2)c(C)c1.
What is the InChIKey of N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is HKKISAXNGTYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-15-12-16(2)20(17(3)13-15)27(25,26)21-18-4-6-19(7-5-18)23-10-8-22(14-24)9-11-23/h4-7,12-14,21H,8-11H2,1-3H3.
What are the key properties of N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide?
N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 387.51 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-formylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 112981750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).