2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide

C18H16ClF2N3O3S — CID 51956833

IUPAC2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C18H16ClF2N3O3S/c1-24-8-2-3-17(24)23-28(26,27)12-6-4-11(5-7-12)22-18(25)13-9-15(20)16(21)10-14(13)19/h4-7,9-10H,2-3,8H2,1H3,(H,22,25)
InChIKeyZFNNSKNYJBXDKI-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.68
Rot. Bonds4

About 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide

2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (PubChem CID 51956833) has the molecular formula C18H16ClF2N3O3S and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
PubChem CID51956833
Molecular FormulaC18H16ClF2N3O3S
Molecular Weight427.86 g/mol
Exact Mass427.06
IUPAC Name2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C18H16ClF2N3O3S/c1-24-8-2-3-17(24)23-28(26,27)12-6-4-11(5-7-12)22-18(25)13-9-15(20)16(21)10-14(13)19/h4-7,9-10H,2-3,8H2,1H3,(H,22,25)
InChIKeyZFNNSKNYJBXDKI-UHFFFAOYSA-N
XLogP3.68
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956837
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide
CID 51966474
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 34071219
5-chloro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55882356
5-chloro-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55801663
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474
2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55880493
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (CID 51956833) is 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is CN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The InChIKey is ZFNNSKNYJBXDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O3S/c1-24-8-2-3-17(24)23-28(26,27)12-6-4-11(5-7-12)22-18(25)13-9-15(20)16(21)10-14(13)19/h4-7,9-10H,2-3,8H2,1H3,(H,22,25).
What are the key properties of 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide has a molecular weight of 427.86 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is sourced from PubChem (CID 51956833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).