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

C22H25FN4O3S — CID 24969292

IUPACN-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@@H](C)N[C@@H](C)C4)ccn3)cc2F)o1
InChIInChI=1S/C22H25FN4O3S/c1-14-12-27(13-15(2)25-14)17-8-9-24-22(10-17)26-31(28,29)18-5-6-19(20(23)11-18)21-7-4-16(3)30-21/h4-11,14-15,25H,12-13H2,1-3H3,(H,24,26)/t14-,15+
InChIKeyNZUWRCHKMOKSOE-GASCZTMLSA-N
MW444.53 g/mol
LogP3.78
Rot. Bonds5

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

N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (PubChem CID 24969292) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
PubChem CID24969292
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC NameN-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@@H](C)N[C@@H](C)C4)ccn3)cc2F)o1
InChIInChI=1S/C22H25FN4O3S/c1-14-12-27(13-15(2)25-14)17-8-9-24-22(10-17)26-31(28,29)18-5-6-19(20(23)11-18)21-7-4-16(3)30-21/h4-11,14-15,25H,12-13H2,1-3H3,(H,24,26)/t14-,15+
InChIKeyNZUWRCHKMOKSOE-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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (CID 24969292) is N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@@H](C)N[C@@H](C)C4)ccn3)cc2F)o1.
What is the InChIKey of N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The InChIKey is NZUWRCHKMOKSOE-GASCZTMLSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-14-12-27(13-15(2)25-14)17-8-9-24-22(10-17)26-31(28,29)18-5-6-19(20(23)11-18)21-7-4-16(3)30-21/h4-11,14-15,25H,12-13H2,1-3H3,(H,24,26)/t14-,15+.
What are the key properties of N-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
N-[4-[(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-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is sourced from PubChem (CID 24969292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).