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

C22H27N5O3S — CID 69196876

IUPACN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C22H27N5O3S/c1-16-14-26(15-17(2)24-16)21-13-18(5-10-22(21)30-3)25-31(28,29)20-8-6-19(7-9-20)27-12-4-11-23-27/h4-13,16-17,24-25H,14-15H2,1-3H3/t16-,17+
InChIKeyLJFFJGLAKTWTDO-CALCHBBNSA-N
MW441.56 g/mol
LogP2.87
Rot. Bonds6

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

N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 69196876) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide
PubChem CID69196876
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C22H27N5O3S/c1-16-14-26(15-17(2)24-16)21-13-18(5-10-22(21)30-3)25-31(28,29)20-8-6-19(7-9-20)27-12-4-11-23-27/h4-13,16-17,24-25H,14-15H2,1-3H3/t16-,17+
InChIKeyLJFFJGLAKTWTDO-CALCHBBNSA-N
XLogP2.87
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-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-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide (CID 69196876) is N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is LJFFJGLAKTWTDO-CALCHBBNSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-16-14-26(15-17(2)24-16)21-13-18(5-10-22(21)30-3)25-31(28,29)20-8-6-19(7-9-20)27-12-4-11-23-27/h4-13,16-17,24-25H,14-15H2,1-3H3/t16-,17+.
What are the key properties of N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide?
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 69196876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).