N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide

C22H27N3O5S — CID 108567929

IUPACN-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-16-13-19(30-3)20(14-17(16)2)31(28,29)25-11-9-24(10-12-25)21(26)15-23-22(27)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,27)
InChIKeyYAEUBRJCMRMIHU-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.57
Rot. Bonds6

About N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide

N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 108567929) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID108567929
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-16-13-19(30-3)20(14-17(16)2)31(28,29)25-11-9-24(10-12-25)21(26)15-23-22(27)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,27)
InChIKeyYAEUBRJCMRMIHU-UHFFFAOYSA-N
XLogP1.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-phenoxybutan-1-one
CID 108569120
N-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 2688194
N-[2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 108533941
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817224
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
(3-chlorophenyl)-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567986
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108569767
N-[2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-oxoethyl]benzamide
CID 110810039
4-tert-butyl-N-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide
CID 26870631
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 26778544
[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 8799910

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide (CID 108567929) is N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide is COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is YAEUBRJCMRMIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-16-13-19(30-3)20(14-17(16)2)31(28,29)25-11-9-24(10-12-25)21(26)15-23-22(27)18-7-5-4-6-8-18/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,27).
What are the key properties of N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide?
N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 445.54 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 108567929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).