2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide

C19H23Br2N3O3S — CID 69385691

IUPAC2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)NC[C@H]2C)cc1NS(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C19H23Br2N3O3S/c1-12-11-24(13(2)10-22-12)15-5-6-18(27-3)17(9-15)23-28(25,26)19-7-4-14(20)8-16(19)21/h4-9,12-13,22-23H,10-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyUJNVEJVIZJPWRK-CHWSQXEVSA-N
MW533.29 g/mol
LogP4.21
Rot. Bonds5

About 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide

2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide (PubChem CID 69385691) has the molecular formula C19H23Br2N3O3S and a molecular weight of 533.29 g/mol. Its IUPAC name is 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
PubChem CID69385691
Molecular FormulaC19H23Br2N3O3S
Molecular Weight533.29 g/mol
Exact Mass530.98
IUPAC Name2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)NC[C@H]2C)cc1NS(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C19H23Br2N3O3S/c1-12-11-24(13(2)10-22-12)15-5-6-18(27-3)17(9-15)23-28(25,26)19-7-4-14(20)8-16(19)21/h4-9,12-13,22-23H,10-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyUJNVEJVIZJPWRK-CHWSQXEVSA-N
XLogP4.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.29
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide (CID 69385691) is 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide is COc1ccc(N2C[C@@H](C)NC[C@H]2C)cc1NS(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide?
The InChIKey is UJNVEJVIZJPWRK-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H23Br2N3O3S/c1-12-11-24(13(2)10-22-12)15-5-6-18(27-3)17(9-15)23-28(25,26)19-7-4-14(20)8-16(19)21/h4-9,12-13,22-23H,10-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide?
2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide has a molecular weight of 533.29 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[5-[(2R,5R)-2,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 69385691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).