2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide

C18H18ClF2N3O3S — CID 34071219

IUPAC2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2)CC1
InChIInChI=1S/C18H18ClF2N3O3S/c1-23-6-8-24(9-7-23)28(26,27)13-4-2-12(3-5-13)22-18(25)14-10-16(20)17(21)11-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyYRWXACREYPGAJA-UHFFFAOYSA-N
MW429.88 g/mol
LogP2.81
Rot. Bonds4

About 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide

2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide (PubChem CID 34071219) has the molecular formula C18H18ClF2N3O3S and a molecular weight of 429.88 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
PubChem CID34071219
Molecular FormulaC18H18ClF2N3O3S
Molecular Weight429.88 g/mol
Exact Mass429.07
IUPAC Name2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2)CC1
InChIInChI=1S/C18H18ClF2N3O3S/c1-23-6-8-24(9-7-23)28(26,27)13-4-2-12(3-5-13)22-18(25)14-10-16(20)17(21)11-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyYRWXACREYPGAJA-UHFFFAOYSA-N
XLogP2.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 99969341
2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969383
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-(3-chloro-4-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968879
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
5-chloro-2-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 22495963
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
2-chloro-4,5-difluoro-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4803040
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-ylbenzamide
CID 17177406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide (CID 34071219) is 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(F)c(F)cc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
The InChIKey is YRWXACREYPGAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N3O3S/c1-23-6-8-24(9-7-23)28(26,27)13-4-2-12(3-5-13)22-18(25)14-10-16(20)17(21)11-15(14)19/h2-5,10-11H,6-9H2,1H3,(H,22,25).
What are the key properties of 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide?
2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide has a molecular weight of 429.88 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide is sourced from PubChem (CID 34071219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).