3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide

C25H28F2N4O6S2 — CID 123211600

IUPAC3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide
SMILESCNS(=O)(=O)c1cccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(O)NS(=O)(=O)c2ccccc2C)c1
InChIInChI=1S/C25H28F2N4O6S2/c1-16-7-4-5-10-23(16)39(36,37)30-25(33)29-22(13-17-11-18(26)14-19(27)12-17)24(32)31(3)20-8-6-9-21(15-20)38(34,35)28-2/h4-12,14-15,22,25,28-30,33H,13H2,1-3H3
InChIKeyUUMOLLRURYQGQV-UHFFFAOYSA-N
MW582.65 g/mol
LogP1.60
Rot. Bonds11

About 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide

3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide (PubChem CID 123211600) has the molecular formula C25H28F2N4O6S2 and a molecular weight of 582.65 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide
PubChem CID123211600
Molecular FormulaC25H28F2N4O6S2
Molecular Weight582.65 g/mol
Exact Mass582.14
IUPAC Name3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide
SMILESCNS(=O)(=O)c1cccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(O)NS(=O)(=O)c2ccccc2C)c1
InChIInChI=1S/C25H28F2N4O6S2/c1-16-7-4-5-10-23(16)39(36,37)30-25(33)29-22(13-17-11-18(26)14-19(27)12-17)24(32)31(3)20-8-6-9-21(15-20)38(34,35)28-2/h4-12,14-15,22,25,28-30,33H,13H2,1-3H3
InChIKeyUUMOLLRURYQGQV-UHFFFAOYSA-N
XLogP1.60
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide 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 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide (CID 123211600) is 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide is CNS(=O)(=O)c1cccc(N(C)C(=O)C(Cc2cc(F)cc(F)c2)NC(O)NS(=O)(=O)c2ccccc2C)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide?
The InChIKey is UUMOLLRURYQGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O6S2/c1-16-7-4-5-10-23(16)39(36,37)30-25(33)29-22(13-17-11-18(26)14-19(27)12-17)24(32)31(3)20-8-6-9-21(15-20)38(34,35)28-2/h4-12,14-15,22,25,28-30,33H,13H2,1-3H3.
What are the key properties of 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide?
3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide has a molecular weight of 582.65 g/mol, XLogP of 1.60, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-[[hydroxy-[(2-methylphenyl)sulfonylamino]methyl]amino]-N-methyl-N-[3-(methylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 123211600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).