2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide

C21H23BrF2N4O3S — CID 58509325

IUPAC2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2c(F)cc(F)cc2Br)CC1
InChIInChI=1S/C21H23BrF2N4O3S/c1-14-4-8-28(9-5-14)21(29)19(6-10-27-7-2-3-16(27)13-25)26-32(30,31)20-17(22)11-15(23)12-18(20)24/h2-3,7,11-12,14,19,26H,4-6,8-10H2,1H3
InChIKeyKUIHVKAWGSGATD-UHFFFAOYSA-N
MW529.41 g/mol
LogP3.40
Rot. Bonds7

About 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide

2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide (PubChem CID 58509325) has the molecular formula C21H23BrF2N4O3S and a molecular weight of 529.41 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide
PubChem CID58509325
Molecular FormulaC21H23BrF2N4O3S
Molecular Weight529.41 g/mol
Exact Mass528.06
IUPAC Name2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2c(F)cc(F)cc2Br)CC1
InChIInChI=1S/C21H23BrF2N4O3S/c1-14-4-8-28(9-5-14)21(29)19(6-10-27-7-2-3-16(27)13-25)26-32(30,31)20-17(22)11-15(23)12-18(20)24/h2-3,7,11-12,14,19,26H,4-6,8-10H2,1H3
InChIKeyKUIHVKAWGSGATD-UHFFFAOYSA-N
XLogP3.40
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 53.40
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]-4,6-difluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide (CID 58509325) is 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2c(F)cc(F)cc2Br)CC1.
What is the InChIKey of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide?
The InChIKey is KUIHVKAWGSGATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF2N4O3S/c1-14-4-8-28(9-5-14)21(29)19(6-10-27-7-2-3-16(27)13-25)26-32(30,31)20-17(22)11-15(23)12-18(20)24/h2-3,7,11-12,14,19,26H,4-6,8-10H2,1H3.
What are the key properties of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide?
2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide has a molecular weight of 529.41 g/mol, XLogP of 3.40, 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]-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 58509325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).