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

C19H23BrFN3O3S — CID 59007060

IUPAC4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C19H23BrFN3O3S/c1-12-10-24(11-13(2)22-12)14-4-7-19(27-3)18(8-14)23-28(25,26)15-5-6-16(20)17(21)9-15/h4-9,12-13,22-23H,10-11H2,1-3H3/t12-,13+
InChIKeyNVOPYMDXYJCPET-BETUJISGSA-N
MW472.38 g/mol
LogP3.58
Rot. Bonds5

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

4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide (PubChem CID 59007060) has the molecular formula C19H23BrFN3O3S and a molecular weight of 472.38 g/mol. Its IUPAC name is 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
PubChem CID59007060
Molecular FormulaC19H23BrFN3O3S
Molecular Weight472.38 g/mol
Exact Mass471.06
IUPAC Name4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide
SMILESCOc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C19H23BrFN3O3S/c1-12-10-24(11-13(2)22-12)14-4-7-19(27-3)18(8-14)23-28(25,26)15-5-6-16(20)17(21)9-15/h4-9,12-13,22-23H,10-11H2,1-3H3/t12-,13+
InChIKeyNVOPYMDXYJCPET-BETUJISGSA-N
XLogP3.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.58
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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Related Compounds

N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-3-fluoro-4-(5-methylthiophen-3-yl)benzenesulfonamide
CID 69194599
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]-3-methyl-4-(5-methylthiophen-2-yl)benzenesulfonamide
CID 69195885
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyridin-2-ylbenzenesulfonamide
CID 142687146
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-methoxyphenyl]-5-(4-fluorophenyl)thiophene-2-sulfonamide
CID 69197633
4-fluoro-N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359709
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]naphthalene-1-sulfonamide
CID 69195231
N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]-6-thiophen-2-ylpyridine-3-sulfonamide
CID 69195081
4-chloro-N-[5-(3,5-dimethylpiperazin-1-yl)-2-methoxyphenyl]naphthalene-1-sulfonamide
CID 69195552
4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methoxyphenyl]-3-methylbenzenesulfonamide
CID 11669948
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2,4-dimethoxyphenyl]-4-iodobenzenesulfonamide
CID 69197436

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide (CID 59007060) is 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide is COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide?
The InChIKey is NVOPYMDXYJCPET-BETUJISGSA-N. The full InChI is InChI=1S/C19H23BrFN3O3S/c1-12-10-24(11-13(2)22-12)14-4-7-19(27-3)18(8-14)23-28(25,26)15-5-6-16(20)17(21)9-15/h4-9,12-13,22-23H,10-11H2,1-3H3/t12-,13+.
What are the key properties of 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide?
4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide has a molecular weight of 472.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 59007060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).