2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C18H19ClFN3O3S — CID 99969383

IUPAC2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(F)c3)c2)CC1
InChIInChI=1S/C18H19ClFN3O3S/c1-22-7-9-23(10-8-22)27(25,26)15-5-6-17(19)16(12-15)18(24)21-14-4-2-3-13(20)11-14/h2-6,11-12H,7-10H2,1H3,(H,21,24)
InChIKeyJCYSWAREBVBAOZ-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.67
Rot. Bonds4

About 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99969383) has the molecular formula C18H19ClFN3O3S and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99969383
Molecular FormulaC18H19ClFN3O3S
Molecular Weight411.89 g/mol
Exact Mass411.08
IUPAC Name2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(F)c3)c2)CC1
InChIInChI=1S/C18H19ClFN3O3S/c1-22-7-9-23(10-8-22)27(25,26)15-5-6-17(19)16(12-15)18(24)21-14-4-2-3-13(20)11-14/h2-6,11-12H,7-10H2,1H3,(H,21,24)
InChIKeyJCYSWAREBVBAOZ-UHFFFAOYSA-N
XLogP2.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 99969341
2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 34071219
2-chloro-N-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9341600
N-(3-chloro-4-methylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
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3-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1315383
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552
2-chloro-N-(3-methylphenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 1119039
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26087816
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
2-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 100533914
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 119946832
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99969383) is 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(F)c3)c2)CC1.
What is the InChIKey of 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is JCYSWAREBVBAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S/c1-22-7-9-23(10-8-22)27(25,26)15-5-6-17(19)16(12-15)18(24)21-14-4-2-3-13(20)11-14/h2-6,11-12H,7-10H2,1H3,(H,21,24).
What are the key properties of 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 411.89 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-fluorophenyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99969383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).