N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide

C22H23F2N3O2S2 — CID 11655608

IUPACN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide
SMILESC[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4cccs4)c(F)c3)c2)C[C@H](C)N1
InChIInChI=1S/C22H23F2N3O2S2/c1-14-12-27(13-15(2)25-14)16-5-8-19(23)21(10-16)26-31(28,29)17-6-7-18(20(24)11-17)22-4-3-9-30-22/h3-11,14-15,25-26H,12-13H2,1-2H3/t14-,15+
InChIKeyJBDXYNBGDXZCPG-GASCZTMLSA-N
MW463.58 g/mol
LogP4.68
Rot. Bonds5

About N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide

N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide (PubChem CID 11655608) has the molecular formula C22H23F2N3O2S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide
PubChem CID11655608
Molecular FormulaC22H23F2N3O2S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC NameN-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide
SMILESC[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4cccs4)c(F)c3)c2)C[C@H](C)N1
InChIInChI=1S/C22H23F2N3O2S2/c1-14-12-27(13-15(2)25-14)16-5-8-19(23)21(10-16)26-31(28,29)17-6-7-18(20(24)11-17)22-4-3-9-30-22/h3-11,14-15,25-26H,12-13H2,1-2H3/t14-,15+
InChIKeyJBDXYNBGDXZCPG-GASCZTMLSA-N
XLogP4.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide?
The IUPAC name of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide (CID 11655608) is N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide?
The canonical SMILES for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide is C[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4cccs4)c(F)c3)c2)C[C@H](C)N1.
What is the InChIKey of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide?
The InChIKey is JBDXYNBGDXZCPG-GASCZTMLSA-N. The full InChI is InChI=1S/C22H23F2N3O2S2/c1-14-12-27(13-15(2)25-14)16-5-8-19(23)21(10-16)26-31(28,29)17-6-7-18(20(24)11-17)22-4-3-9-30-22/h3-11,14-15,25-26H,12-13H2,1-2H3/t14-,15+.
What are the key properties of N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide?
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide has a molecular weight of 463.58 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-3-fluoro-4-thiophen-2-ylbenzenesulfonamide is sourced from PubChem (CID 11655608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).