N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide

C22H25FN4O3S — CID 24969293

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3cncc(N4C[C@@H](C)N[C@@H](C)C4)c3)cc2F)o1
InChIInChI=1S/C22H25FN4O3S/c1-14-12-27(13-15(2)25-14)18-8-17(10-24-11-18)26-31(28,29)19-5-6-20(21(23)9-19)22-7-4-16(3)30-22/h4-11,14-15,25-26H,12-13H2,1-3H3/t14-,15+
InChIKeyYGMHUXOSXPVLLZ-GASCZTMLSA-N
MW444.53 g/mol
LogP3.78
Rot. Bonds5

About N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (PubChem CID 24969293) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
PubChem CID24969293
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3cncc(N4C[C@@H](C)N[C@@H](C)C4)c3)cc2F)o1
InChIInChI=1S/C22H25FN4O3S/c1-14-12-27(13-15(2)25-14)18-8-17(10-24-11-18)26-31(28,29)19-5-6-20(21(23)9-19)22-7-4-16(3)30-22/h4-11,14-15,25-26H,12-13H2,1-3H3/t14-,15+
InChIKeyYGMHUXOSXPVLLZ-GASCZTMLSA-N
XLogP3.78
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
CID 24969109
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
CID 16750162
N-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
CID 24969112
N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
CID 24969292
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-5-(5-methylfuran-2-yl)pyridine-2-sulfonamide
CID 59007103
US10626112, Example 348
CID 122685640
US10626112, Example 427
CID 122685712
US10626112, Example 240
CID 122685717
US10626112, Example 110
CID 122685732
US10626112, Example 236
CID 122685765
US10626112, Example 246
CID 122685768
US10626112, Example 335
CID 122685781

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (CID 24969293) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is Cc1ccc(-c2ccc(S(=O)(=O)Nc3cncc(N4C[C@@H](C)N[C@@H](C)C4)c3)cc2F)o1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The InChIKey is YGMHUXOSXPVLLZ-GASCZTMLSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-14-12-27(13-15(2)25-14)18-8-17(10-24-11-18)26-31(28,29)19-5-6-20(21(23)9-19)22-7-4-16(3)30-22/h4-11,14-15,25-26H,12-13H2,1-3H3/t14-,15+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide has a molecular weight of 444.53 g/mol, XLogP of 3.78, 5 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]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is sourced from PubChem (CID 24969293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).