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

C25H29N3O4S — CID 11662746

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N3O4S/c1-18-16-28(17-19(2)26-18)20-9-14-25(31-3)24(15-20)27-33(29,30)23-12-10-22(11-13-23)32-21-7-5-4-6-8-21/h4-15,18-19,26-27H,16-17H2,1-3H3/t18-,19+
InChIKeyWXNOJNUQZJHCDX-KDURUIRLSA-N
MW467.59 g/mol
LogP4.47
Rot. Bonds7

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

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide (PubChem CID 11662746) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide
PubChem CID11662746
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H29N3O4S/c1-18-16-28(17-19(2)26-18)20-9-14-25(31-3)24(15-20)27-33(29,30)23-12-10-22(11-13-23)32-21-7-5-4-6-8-21/h4-15,18-19,26-27H,16-17H2,1-3H3/t18-,19+
InChIKeyWXNOJNUQZJHCDX-KDURUIRLSA-N
XLogP4.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide (CID 11662746) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide?
The InChIKey is WXNOJNUQZJHCDX-KDURUIRLSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-18-16-28(17-19(2)26-18)20-9-14-25(31-3)24(15-20)27-33(29,30)23-12-10-22(11-13-23)32-21-7-5-4-6-8-21/h4-15,18-19,26-27H,16-17H2,1-3H3/t18-,19+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-phenoxybenzenesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 4.47, 7 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-phenoxybenzenesulfonamide is sourced from PubChem (CID 11662746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).