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

C21H25N5O2S — CID 11567764

IUPACN-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESC[C@@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-n4cccn4)cc3)c2)C[C@H](C)N1
InChIInChI=1S/C21H25N5O2S/c1-16-14-25(15-17(2)23-16)20-6-3-5-18(13-20)24-29(27,28)21-9-7-19(8-10-21)26-12-4-11-22-26/h3-13,16-17,23-24H,14-15H2,1-2H3/t16-,17+
InChIKeyMICFLIXXNPGJIP-CALCHBBNSA-N
MW411.53 g/mol
LogP2.86
Rot. Bonds5

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

N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 11567764) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
PubChem CID11567764
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESC[C@@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-n4cccn4)cc3)c2)C[C@H](C)N1
InChIInChI=1S/C21H25N5O2S/c1-16-14-25(15-17(2)23-16)20-6-3-5-18(13-20)24-29(27,28)21-9-7-19(8-10-21)26-12-4-11-22-26/h3-13,16-17,23-24H,14-15H2,1-2H3/t16-,17+
InChIKeyMICFLIXXNPGJIP-CALCHBBNSA-N
XLogP2.86
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide (CID 11567764) is N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide is C[C@@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-n4cccn4)cc3)c2)C[C@H](C)N1.
What is the InChIKey of N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is MICFLIXXNPGJIP-CALCHBBNSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-16-14-25(15-17(2)23-16)20-6-3-5-18(13-20)24-29(27,28)21-9-7-19(8-10-21)26-12-4-11-22-26/h3-13,16-17,23-24H,14-15H2,1-2H3/t16-,17+.
What are the key properties of N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide?
N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 411.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 11567764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).