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

C18H19ClFN3O3S — CID 31507527

IUPACN-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(Cl)c3F)c2)CC1
InChIInChI=1S/C18H19ClFN3O3S/c1-22-8-10-23(11-9-22)27(25,26)14-5-2-4-13(12-14)18(24)21-16-7-3-6-15(19)17(16)20/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyMOAUDKOWFODGGZ-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.67
Rot. Bonds4

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

N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 31507527) has the molecular formula C18H19ClFN3O3S and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID31507527
Molecular FormulaC18H19ClFN3O3S
Molecular Weight411.89 g/mol
Exact Mass411.08
IUPAC NameN-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(Cl)c3F)c2)CC1
InChIInChI=1S/C18H19ClFN3O3S/c1-22-8-10-23(11-9-22)27(25,26)14-5-2-4-13(12-14)18(24)21-16-7-3-6-15(19)17(16)20/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyMOAUDKOWFODGGZ-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

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N-(2-ethylsulfonylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55612909
N-(3-chloro-2-hydroxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
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3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 43024824
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CID 7688908
methyl 3-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
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N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
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N-(2-fluoro-4-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26522940
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
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3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride
CID 53351285

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 31507527) is N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(Cl)c3F)c2)CC1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is MOAUDKOWFODGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S/c1-22-8-10-23(11-9-22)27(25,26)14-5-2-4-13(12-14)18(24)21-16-7-3-6-15(19)17(16)20/h2-7,12H,8-11H2,1H3,(H,21,24).
What are the key properties of N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-(3-chloro-2-fluorophenyl)-3-(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 N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 31507527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).