[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

C23H28N2O5S — CID 41399101

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C23H28N2O5S/c1-16-9-11-25(12-10-16)22(26)15-30-23(27)21-14-20(8-7-18(21)3)31(28,29)24-19-6-4-5-17(2)13-19/h4-8,13-14,16,24H,9-12,15H2,1-3H3
InChIKeyDENYVCNHPGUMJX-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.52
Rot. Bonds6

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 41399101) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID41399101
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N3CCC(C)CC3)c2)c1
InChIInChI=1S/C23H28N2O5S/c1-16-9-11-25(12-10-16)22(26)15-30-23(27)21-14-20(8-7-18(21)3)31(28,29)24-19-6-4-5-17(2)13-19/h4-8,13-14,16,24H,9-12,15H2,1-3H3
InChIKeyDENYVCNHPGUMJX-UHFFFAOYSA-N
XLogP3.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 25044124
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 2346750
ethyl 1-[2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
CID 4096134
[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42968167
[2-(azepan-1-yl)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679189
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2631471
3-(4-cyclopentylpiperazine-1-carbonyl)-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 55583889
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 2579895
[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759
N-methoxy-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 30796988
4-methyl-N-(3-methylphenyl)-3-[3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43017867
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399072

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate (CID 41399101) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N3CCC(C)CC3)c2)c1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is DENYVCNHPGUMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-16-9-11-25(12-10-16)22(26)15-30-23(27)21-14-20(8-7-18(21)3)31(28,29)24-19-6-4-5-17(2)13-19/h4-8,13-14,16,24H,9-12,15H2,1-3H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 41399101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).