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

C22H29N3O2S — CID 110288099

IUPACN-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(C4CC4)CC3)cc2)c(C)c1
InChIInChI=1S/C22H29N3O2S/c1-16-14-17(2)22(18(3)15-16)28(26,27)23-19-4-6-20(7-5-19)24-10-12-25(13-11-24)21-8-9-21/h4-7,14-15,21,23H,8-13H2,1-3H3
InChIKeyFPAGLCYCYWHNCK-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.70
Rot. Bonds5

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

N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 110288099) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID110288099
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(C4CC4)CC3)cc2)c(C)c1
InChIInChI=1S/C22H29N3O2S/c1-16-14-17(2)22(18(3)15-16)28(26,27)23-19-4-6-20(7-5-19)24-10-12-25(13-11-24)21-8-9-21/h4-7,14-15,21,23H,8-13H2,1-3H3
InChIKeyFPAGLCYCYWHNCK-UHFFFAOYSA-N
XLogP3.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide 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 N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide (CID 110288099) is N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(C4CC4)CC3)cc2)c(C)c1.
What is the InChIKey of N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is FPAGLCYCYWHNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-16-14-17(2)22(18(3)15-16)28(26,27)23-19-4-6-20(7-5-19)24-10-12-25(13-11-24)21-8-9-21/h4-7,14-15,21,23H,8-13H2,1-3H3.
What are the key properties of N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide?
N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 399.56 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 110288099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).