2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide

C21H25FN4O5S2 — CID 55880493

IUPAC2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3C)c2)c1
InChIInChI=1S/C21H25FN4O5S2/c1-14(2)24-32(28,29)17-9-10-19(22)18(13-17)21(27)23-15-6-4-7-16(12-15)33(30,31)25-20-8-5-11-26(20)3/h4,6-7,9-10,12-14,24H,5,8,11H2,1-3H3,(H,23,27)
InChIKeySZDJIGJDSPXHDN-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.58
Rot. Bonds7

About 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide

2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide (PubChem CID 55880493) has the molecular formula C21H25FN4O5S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide
PubChem CID55880493
Molecular FormulaC21H25FN4O5S2
Molecular Weight496.59 g/mol
Exact Mass496.13
IUPAC Name2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3C)c2)c1
InChIInChI=1S/C21H25FN4O5S2/c1-14(2)24-32(28,29)17-9-10-19(22)18(13-17)21(27)23-15-6-4-7-16(12-15)33(30,31)25-20-8-5-11-26(20)3/h4,6-7,9-10,12-14,24H,5,8,11H2,1-3H3,(H,23,27)
InChIKeySZDJIGJDSPXHDN-UHFFFAOYSA-N
XLogP2.58
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
1-(4-fluorophenyl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 55882154
4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 55880742
N-[3-(cyclopropanecarbonylamino)phenyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 39124674
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
2-methyl-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 55882150
1-(2-fluorophenyl)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 76865905
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 55992434

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide (CID 55880493) is 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide is CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3C)c2)c1.
What is the InChIKey of 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is SZDJIGJDSPXHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S2/c1-14(2)24-32(28,29)17-9-10-19(22)18(13-17)21(27)23-15-6-4-7-16(12-15)33(30,31)25-20-8-5-11-26(20)3/h4,6-7,9-10,12-14,24H,5,8,11H2,1-3H3,(H,23,27).
What are the key properties of 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide?
2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 496.59 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 55880493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).