N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C20H23ClFN3O3S — CID 25161911

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3c(F)cccc3Cl)c2)CC1
InChIInChI=1S/C20H23ClFN3O3S/c1-23-9-11-25(12-10-23)29(27,28)16-6-3-5-15(13-16)20(26)24(2)14-17-18(21)7-4-8-19(17)22/h3-8,13H,9-12,14H2,1-2H3
InChIKeyRCRZPZAPQCZMKY-UHFFFAOYSA-N
MW439.94 g/mol
LogP2.69
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 25161911) has the molecular formula C20H23ClFN3O3S and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID25161911
Molecular FormulaC20H23ClFN3O3S
Molecular Weight439.94 g/mol
Exact Mass439.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3c(F)cccc3Cl)c2)CC1
InChIInChI=1S/C20H23ClFN3O3S/c1-23-9-11-25(12-10-23)29(27,28)16-6-3-5-15(13-16)20(26)24(2)14-17-18(21)7-4-8-19(17)22/h3-8,13H,9-12,14H2,1-2H3
InChIKeyRCRZPZAPQCZMKY-UHFFFAOYSA-N
XLogP2.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Isomerase, glucose
CID 1151718
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
CID 135393501
1-(4-Methylbenzoyl)-4-(phenylsulfonyl)piperazine
CID 707395
(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(phenyl)methanone
CID 13458368
4-[4-(2-Chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide
CID 155937511
4-[4-(3-Fluorobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 36275608
N-[[4-[[(3-chlorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-fluorobenzamide
CID 155529361
3-chloro-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984480
3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984858
N-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2122704
1-[4-(4-Chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethanone
CID 2474213
4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4840418

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 25161911) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3c(F)cccc3Cl)c2)CC1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is RCRZPZAPQCZMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-23-9-11-25(12-10-23)29(27,28)16-6-3-5-15(13-16)20(26)24(2)14-17-18(21)7-4-8-19(17)22/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 439.94 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 25161911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).