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

C23H26FN3O2S2 — CID 11518242

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide
SMILESCc1cc(-c2cccs2)ccc1S(=O)(=O)Nc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1F
InChIInChI=1S/C23H26FN3O2S2/c1-15-11-18(22-5-4-10-30-22)6-9-23(15)31(28,29)26-21-12-19(7-8-20(21)24)27-13-16(2)25-17(3)14-27/h4-12,16-17,25-26H,13-14H2,1-3H3/t16-,17+
InChIKeyJLZSTUQMPAMIRV-CALCHBBNSA-N
MW459.61 g/mol
LogP4.85
Rot. Bonds5

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

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide (PubChem CID 11518242) has the molecular formula C23H26FN3O2S2 and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide
PubChem CID11518242
Molecular FormulaC23H26FN3O2S2
Molecular Weight459.61 g/mol
Exact Mass459.15
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide
SMILESCc1cc(-c2cccs2)ccc1S(=O)(=O)Nc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1F
InChIInChI=1S/C23H26FN3O2S2/c1-15-11-18(22-5-4-10-30-22)6-9-23(15)31(28,29)26-21-12-19(7-8-20(21)24)27-13-16(2)25-17(3)14-27/h4-12,16-17,25-26H,13-14H2,1-3H3/t16-,17+
InChIKeyJLZSTUQMPAMIRV-CALCHBBNSA-N
XLogP4.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide (CID 11518242) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide is Cc1cc(-c2cccs2)ccc1S(=O)(=O)Nc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1F.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide?
The InChIKey is JLZSTUQMPAMIRV-CALCHBBNSA-N. The full InChI is InChI=1S/C23H26FN3O2S2/c1-15-11-18(22-5-4-10-30-22)6-9-23(15)31(28,29)26-21-12-19(7-8-20(21)24)27-13-16(2)25-17(3)14-27/h4-12,16-17,25-26H,13-14H2,1-3H3/t16-,17+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-fluorophenyl]-2-methyl-4-thiophen-2-ylbenzenesulfonamide is sourced from PubChem (CID 11518242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).