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

C22H27N5O3S — CID 11532288

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H27N5O3S/c1-16-14-26(15-17(2)24-16)19-7-10-22(30-3)21(13-19)25-31(28,29)20-8-5-18(6-9-20)27-12-4-11-23-27/h4-13,16-17,24-25H,14-15H2,1-3H3/t16-,17+
InChIKeyKXVOBFXEPYLPBS-CALCHBBNSA-N
MW441.56 g/mol
LogP2.87
Rot. Bonds6

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

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 11532288) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide
PubChem CID11532288
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H27N5O3S/c1-16-14-26(15-17(2)24-16)19-7-10-22(30-3)21(13-19)25-31(28,29)20-8-5-18(6-9-20)27-12-4-11-23-27/h4-13,16-17,24-25H,14-15H2,1-3H3/t16-,17+
InChIKeyKXVOBFXEPYLPBS-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide (CID 11532288) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is KXVOBFXEPYLPBS-CALCHBBNSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-16-14-26(15-17(2)24-16)19-7-10-22(30-3)21(13-19)25-31(28,29)20-8-5-18(6-9-20)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-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-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-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 11532288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).