N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide

C22H24F4N4O3S — CID 58509027

IUPACN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F4N4O3S/c1-15-6-10-30(11-7-15)21(31)19(8-12-29-9-2-3-17(29)14-27)28-34(32,33)20-5-4-16(23)13-18(20)22(24,25)26/h2-5,9,13,15,19,28H,6-8,10-12H2,1H3
InChIKeyOVLMKIZFOVBITB-UHFFFAOYSA-N
MW500.52 g/mol
LogP3.51
Rot. Bonds7

About N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide

N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 58509027) has the molecular formula C22H24F4N4O3S and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
PubChem CID58509027
Molecular FormulaC22H24F4N4O3S
Molecular Weight500.52 g/mol
Exact Mass500.15
IUPAC NameN-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F4N4O3S/c1-15-6-10-30(11-7-15)21(31)19(8-12-29-9-2-3-17(29)14-27)28-34(32,33)20-5-4-16(23)13-18(20)22(24,25)26/h2-5,9,13,15,19,28H,6-8,10-12H2,1H3
InChIKeyOVLMKIZFOVBITB-UHFFFAOYSA-N
XLogP3.51
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide (CID 58509027) is N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OVLMKIZFOVBITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O3S/c1-15-6-10-30(11-7-15)21(31)19(8-12-29-9-2-3-17(29)14-27)28-34(32,33)20-5-4-16(23)13-18(20)22(24,25)26/h2-5,9,13,15,19,28H,6-8,10-12H2,1H3.
What are the key properties of N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide?
N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 500.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluoro-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58509027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).