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

C23H21BrF2N4O3S — CID 58509317

IUPACN-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide
SMILESCN(Cc1ccccc1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C23H21BrF2N4O3S/c1-29(15-16-6-3-2-4-7-16)23(31)21(9-11-30-10-5-8-18(30)14-27)28-34(32,33)22-19(24)12-17(25)13-20(22)26/h2-8,10,12-13,21,28H,9,11,15H2,1H3
InChIKeyPWFNYLJPVFSXJC-UHFFFAOYSA-N
MW551.41 g/mol
LogP3.80
Rot. Bonds9

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

N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide (PubChem CID 58509317) 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)-N-methylbutanamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide
PubChem CID58509317
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)-N-methylbutanamide
SMILESCN(Cc1ccccc1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C23H21BrF2N4O3S/c1-29(15-16-6-3-2-4-7-16)23(31)21(9-11-30-10-5-8-18(30)14-27)28-34(32,33)22-19(24)12-17(25)13-20(22)26/h2-8,10,12-13,21,28H,9,11,15H2,1H3
InChIKeyPWFNYLJPVFSXJC-UHFFFAOYSA-N
XLogP3.80
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
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)-N-methylbutanamide?
The IUPAC name of N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide (CID 58509317) is N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide.
What is the SMILES notation for N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide?
The canonical SMILES for N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide is CN(Cc1ccccc1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide?
The InChIKey is PWFNYLJPVFSXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2N4O3S/c1-29(15-16-6-3-2-4-7-16)23(31)21(9-11-30-10-5-8-18(30)14-27)28-34(32,33)22-19(24)12-17(25)13-20(22)26/h2-8,10,12-13,21,28H,9,11,15H2,1H3.
What are the key properties of N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide?
N-benzyl-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide has a molecular weight of 551.41 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 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)-N-methylbutanamide is sourced from PubChem (CID 58509317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).