N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C20H25N3O3S — CID 50875478

IUPACN-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C20H25N3O3S/c1-16-8-9-18(20(24)21-15-17-6-4-3-5-7-17)14-19(16)27(25,26)23-12-10-22(2)11-13-23/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyVNTPKDMHGOXFMK-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.86
Rot. Bonds5

About N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 50875478) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID50875478
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C20H25N3O3S/c1-16-8-9-18(20(24)21-15-17-6-4-3-5-7-17)14-19(16)27(25,26)23-12-10-22(2)11-13-23/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyVNTPKDMHGOXFMK-UHFFFAOYSA-N
XLogP1.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
CID 99968757
4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969266
N-[(3-fluorophenyl)methyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 55577453
N-benzyl-4-(4-methylpiperazin-1-yl)-3-sulfamoylbenzamide;hydrochloride
CID 21430500
4-methyl-3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45314761
N-(2-benzylsulfanylethyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18271711
N-benzyl-4-methyl-3-(phenylsulfamoyl)benzamide
CID 126384888
ethyl 2-[[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]benzoate
CID 99968645
4-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 17484073
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968690

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 50875478) is N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VNTPKDMHGOXFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-16-8-9-18(20(24)21-15-17-6-4-3-5-7-17)14-19(16)27(25,26)23-12-10-22(2)11-13-23/h3-9,14H,10-13,15H2,1-2H3,(H,21,24).
What are the key properties of N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 387.51 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 50875478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).