N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide

C22H25FN4O3S — CID 24969109

IUPACN-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N4C[C@@H](C)N[C@@H](C)C4)n3)cc2F)o1
InChIInChI=1S/C22H25FN4O3S/c1-14-12-27(13-15(2)24-14)22-6-4-5-21(25-22)26-31(28,29)17-8-9-18(19(23)11-17)20-10-7-16(3)30-20/h4-11,14-15,24H,12-13H2,1-3H3,(H,25,26)/t14-,15+
InChIKeyZWBDIKJEEUXNJX-GASCZTMLSA-N
MW444.53 g/mol
LogP3.78
Rot. Bonds5

About N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide

N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (PubChem CID 24969109) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
PubChem CID24969109
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N4C[C@@H](C)N[C@@H](C)C4)n3)cc2F)o1
InChIInChI=1S/C22H25FN4O3S/c1-14-12-27(13-15(2)24-14)22-6-4-5-21(25-22)26-31(28,29)17-8-9-18(19(23)11-17)20-10-7-16(3)30-20/h4-11,14-15,24H,12-13H2,1-3H3,(H,25,26)/t14-,15+
InChIKeyZWBDIKJEEUXNJX-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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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The IUPAC name of N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (CID 24969109) is N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The canonical SMILES for N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N4C[C@@H](C)N[C@@H](C)C4)n3)cc2F)o1.
What is the InChIKey of N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The InChIKey is ZWBDIKJEEUXNJX-GASCZTMLSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-14-12-27(13-15(2)24-14)22-6-4-5-21(25-22)26-31(28,29)17-8-9-18(19(23)11-17)20-10-7-16(3)30-20/h4-11,14-15,24H,12-13H2,1-3H3,(H,25,26)/t14-,15+.
What are the key properties of N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-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-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is sourced from PubChem (CID 24969109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).