2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide

C22H24BrF3N4O3S — CID 58509382

IUPAC2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C22H24BrF3N4O3S/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)20-13-16(22(24,25)26)4-5-18(20)23/h2-5,9,13,15,19,28H,6-8,10-12H2,1H3
InChIKeyWKCFLVHEFXNIJX-UHFFFAOYSA-N
MW561.42 g/mol
LogP4.14
Rot. Bonds7

About 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide

2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 58509382) has the molecular formula C22H24BrF3N4O3S and a molecular weight of 561.42 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID58509382
Molecular FormulaC22H24BrF3N4O3S
Molecular Weight561.42 g/mol
Exact Mass560.07
IUPAC Name2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C22H24BrF3N4O3S/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)20-13-16(22(24,25)26)4-5-18(20)23/h2-5,9,13,15,19,28H,6-8,10-12H2,1H3
InChIKeyWKCFLVHEFXNIJX-UHFFFAOYSA-N
XLogP4.14
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide (CID 58509382) is 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WKCFLVHEFXNIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrF3N4O3S/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)20-13-16(22(24,25)26)4-5-18(20)23/h2-5,9,13,15,19,28H,6-8,10-12H2,1H3.
What are the key properties of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide?
2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 561.42 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58509382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).