N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide

C23H27N5O3S — CID 11633856

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-14-28(15-17(2)26-16)19-7-10-22(31-3)21(13-19)27-32(29,30)20-8-5-18(6-9-20)23-24-11-4-12-25-23/h4-13,16-17,26-27H,14-15H2,1-3H3/t16-,17+
InChIKeyPRBOKTWMOPONGJ-CALCHBBNSA-N
MW453.57 g/mol
LogP3.14
Rot. Bonds6

About N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 11633856) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide
PubChem CID11633856
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-14-28(15-17(2)26-16)19-7-10-22(31-3)21(13-19)27-32(29,30)20-8-5-18(6-9-20)23-24-11-4-12-25-23/h4-13,16-17,26-27H,14-15H2,1-3H3/t16-,17+
InChIKeyPRBOKTWMOPONGJ-CALCHBBNSA-N
XLogP3.14
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide 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-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide (CID 11633856) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is PRBOKTWMOPONGJ-CALCHBBNSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-14-28(15-17(2)26-16)19-7-10-22(31-3)21(13-19)27-32(29,30)20-8-5-18(6-9-20)23-24-11-4-12-25-23/h4-13,16-17,26-27H,14-15H2,1-3H3/t16-,17+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 453.57 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 11633856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).