2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide

C18H17ClFN3O3S — CID 51956837

IUPAC2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H17ClFN3O3S/c1-23-10-2-3-17(23)22-27(25,26)14-7-5-13(6-8-14)21-18(24)15-9-4-12(20)11-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,24)
InChIKeyRKZXSJVRUZVFFT-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.54
Rot. Bonds4

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

2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (PubChem CID 51956837) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
PubChem CID51956837
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC Name2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H17ClFN3O3S/c1-23-10-2-3-17(23)22-27(25,26)14-7-5-13(6-8-14)21-18(24)15-9-4-12(20)11-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,24)
InChIKeyRKZXSJVRUZVFFT-UHFFFAOYSA-N
XLogP3.54
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
7-fluoro-2,3-dimethyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]quinoxaline-5-carboxamide
CID 51966474
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
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
2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
4-[(2-chloro-4-fluorobenzoyl)amino]benzenesulfonyl chloride
CID 43096347
3-(2,6-difluorophenyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]prop-2-enamide
CID 76884474
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
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55766458

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (CID 51956837) is 2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is CN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The InChIKey is RKZXSJVRUZVFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c1-23-10-2-3-17(23)22-27(25,26)14-7-5-13(6-8-14)21-18(24)15-9-4-12(20)11-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,24).
What are the key properties of 2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide has a molecular weight of 409.87 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is sourced from PubChem (CID 51956837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).