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

C23H20BrClF2N4O3S — CID 58509340

IUPAC2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C23H20BrClF2N4O3S/c1-30(14-15-4-6-16(25)7-5-15)23(32)21(8-10-31-9-2-3-18(31)13-28)29-35(33,34)22-19(24)11-17(26)12-20(22)27/h2-7,9,11-12,21,29H,8,10,14H2,1H3
InChIKeySJGMPGGLEYOLGH-UHFFFAOYSA-N
MW585.86 g/mol
LogP4.45
Rot. Bonds9

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

2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide (PubChem CID 58509340) has the molecular formula C23H20BrClF2N4O3S and a molecular weight of 585.86 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide
PubChem CID58509340
Molecular FormulaC23H20BrClF2N4O3S
Molecular Weight585.86 g/mol
Exact Mass584.01
IUPAC Name2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C23H20BrClF2N4O3S/c1-30(14-15-4-6-16(25)7-5-15)23(32)21(8-10-31-9-2-3-18(31)13-28)29-35(33,34)22-19(24)11-17(26)12-20(22)27/h2-7,9,11-12,21,29H,8,10,14H2,1H3
InChIKeySJGMPGGLEYOLGH-UHFFFAOYSA-N
XLogP4.45
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide?
The IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide (CID 58509340) is 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide.
What is the SMILES notation for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide?
The canonical SMILES for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide is CN(Cc1ccc(Cl)cc1)C(=O)C(CCn1cccc1C#N)NS(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide?
The InChIKey is SJGMPGGLEYOLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClF2N4O3S/c1-30(14-15-4-6-16(25)7-5-15)23(32)21(8-10-31-9-2-3-18(31)13-28)29-35(33,34)22-19(24)11-17(26)12-20(22)27/h2-7,9,11-12,21,29H,8,10,14H2,1H3.
What are the key properties of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide?
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide has a molecular weight of 585.86 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide is sourced from PubChem (CID 58509340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).