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

C24H28N4O3S — CID 142687146

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H28N4O3S/c1-17-15-28(16-18(2)26-17)20-9-12-24(31-3)23(14-20)27-32(29,30)21-10-7-19(8-11-21)22-6-4-5-13-25-22/h4-14,17-18,26-27H,15-16H2,1-3H3/t17-,18+
InChIKeyGTHPDMIHHXJYEI-HDICACEKSA-N
MW452.58 g/mol
LogP3.74
Rot. Bonds6

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

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide (PubChem CID 142687146) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide
PubChem CID142687146
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H28N4O3S/c1-17-15-28(16-18(2)26-17)20-9-12-24(31-3)23(14-20)27-32(29,30)21-10-7-19(8-11-21)22-6-4-5-13-25-22/h4-14,17-18,26-27H,15-16H2,1-3H3/t17-,18+
InChIKeyGTHPDMIHHXJYEI-HDICACEKSA-N
XLogP3.74
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-6-(furan-2-yl)pyridine-3-sulfonamide;N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-2-ylbenzenesulfonamide
CID 161368671
4-(3-chloro-4-fluorophenyl)-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
CID 69194576
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-6-thiophen-2-ylpyridine-3-sulfonamide
CID 69195081
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
CID 59007060
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-2-methyl-4-(6-methyl-2-pyridinyl)benzenesulfonamide
CID 69196990
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]naphthalene-1-sulfonamide
CID 69195231
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-methyl-4-(5-methylthiophen-2-yl)benzenesulfonamide
CID 69195885
N-[5-(3,5-dimethylpiperazin-1-yl)-2-ethoxyphenyl]-4-thiophen-2-ylbenzenesulfonamide
CID 69194399
4-chloro-N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]naphthalene-1-sulfonamide
CID 69195552
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-methyl-4-thiophen-3-ylbenzenesulfonamide
CID 69197149
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide
CID 69197436
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-fluoro-4-(5-methylthiophen-3-yl)benzenesulfonamide
CID 69194599

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide (CID 142687146) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide?
The InChIKey is GTHPDMIHHXJYEI-HDICACEKSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17-15-28(16-18(2)26-17)20-9-12-24(31-3)23(14-20)27-32(29,30)21-10-7-19(8-11-21)22-6-4-5-13-25-22/h4-14,17-18,26-27H,15-16H2,1-3H3/t17-,18+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 142687146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).