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

C23H27FN4O4S — CID 16750162

IUPACN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCOc1ncc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1
InChIInChI=1S/C23H27FN4O4S/c1-14-12-28(13-15(2)26-14)17-9-21(23(31-4)25-11-17)27-33(29,30)18-6-7-19(20(24)10-18)22-8-5-16(3)32-22/h5-11,14-15,26-27H,12-13H2,1-4H3/t14-,15+
InChIKeyVVYOVQROSSWNMM-GASCZTMLSA-N
MW474.56 g/mol
LogP3.79
Rot. Bonds6

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

N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (PubChem CID 16750162) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
PubChem CID16750162
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC NameN-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
SMILESCOc1ncc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1
InChIInChI=1S/C23H27FN4O4S/c1-14-12-28(13-15(2)26-14)17-9-21(23(31-4)25-11-17)27-33(29,30)18-6-7-19(20(24)10-18)22-8-5-16(3)32-22/h5-11,14-15,26-27H,12-13H2,1-4H3/t14-,15+
InChIKeyVVYOVQROSSWNMM-GASCZTMLSA-N
XLogP3.79
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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 236
CID 122685765
US10626112, Example 246
CID 122685768
US10626112, Example 23
CID 122686128
N-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]-4-sulfamoylbenzamide
CID 70683277
N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
CID 24969111
N-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxy-2-pyridinyl]-2-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
CID 24969205
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide
CID 24969293
N-[5-[cis-3,5-dimethyl-4-(phenylmethyl)-1-piperazinyl]-2-(methyloxy)-3-pyridinyl]-3-fluoro-4-(5-methyl-2-furanyl)benzenesulfonamide
CID 58988124
N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide
CID 66890179
N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-morpholin-4-ylethoxy)benzamide
CID 66890224

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The IUPAC name of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide (CID 16750162) is N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-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]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The canonical SMILES for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is COc1ncc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)c(F)c1.
What is the InChIKey of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
The InChIKey is VVYOVQROSSWNMM-GASCZTMLSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-14-12-28(13-15(2)26-14)17-9-21(23(31-4)25-11-17)27-33(29,30)18-6-7-19(20(24)10-18)22-8-5-16(3)32-22/h5-11,14-15,26-27H,12-13H2,1-4H3/t14-,15+.
What are the key properties of N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide?
N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide has a molecular weight of 474.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxy-3-pyridinyl]-3-fluoro-4-(5-methylfuran-2-yl)benzenesulfonamide is sourced from PubChem (CID 16750162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).