N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide

C23H21BrF2N4O3S — CID 123780321

IUPACN-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide
SMILESCC(CC(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)NCc1ccccc1)n1cccc1C#N
InChIInChI=1S/C23H21BrF2N4O3S/c1-15(30-9-5-8-18(30)13-27)10-21(23(31)28-14-16-6-3-2-4-7-16)29-34(32,33)22-19(24)11-17(25)12-20(22)26/h2-9,11-12,15,21,29H,10,14H2,1H3,(H,28,31)
InChIKeyCYHLEENARBJWMZ-UHFFFAOYSA-N
MW551.41 g/mol
LogP4.02
Rot. Bonds9

About N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide

N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide (PubChem CID 123780321) has the molecular formula C23H21BrF2N4O3S and a molecular weight of 551.41 g/mol. Its IUPAC name is N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide
PubChem CID123780321
Molecular FormulaC23H21BrF2N4O3S
Molecular Weight551.41 g/mol
Exact Mass550.05
IUPAC NameN-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide
SMILESCC(CC(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)NCc1ccccc1)n1cccc1C#N
InChIInChI=1S/C23H21BrF2N4O3S/c1-15(30-9-5-8-18(30)13-27)10-21(23(31)28-14-16-6-3-2-4-7-16)29-34(32,33)22-19(24)11-17(25)12-20(22)26/h2-9,11-12,15,21,29H,10,14H2,1H3,(H,28,31)
InChIKeyCYHLEENARBJWMZ-UHFFFAOYSA-N
XLogP4.02
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide?
The IUPAC name of N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide (CID 123780321) is N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide.
What is the SMILES notation for N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide?
The canonical SMILES for N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide is CC(CC(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)NCc1ccccc1)n1cccc1C#N.
What is the InChIKey of N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide?
The InChIKey is CYHLEENARBJWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2N4O3S/c1-15(30-9-5-8-18(30)13-27)10-21(23(31)28-14-16-6-3-2-4-7-16)29-34(32,33)22-19(24)11-17(25)12-20(22)26/h2-9,11-12,15,21,29H,10,14H2,1H3,(H,28,31).
What are the key properties of N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide?
N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide has a molecular weight of 551.41 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)pentanamide is sourced from PubChem (CID 123780321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).