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

C22H26N2O5S — CID 4829026

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1
InChIInChI=1S/C22H26N2O5S/c1-17-11-13-24(14-12-17)21(25)16-29-22(26)18-7-6-10-20(15-18)30(27,28)23(2)19-8-4-3-5-9-19/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyBSPBNLOCFAWBQN-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.93
Rot. Bonds6

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

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 4829026) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID4829026
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCC1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1
InChIInChI=1S/C22H26N2O5S/c1-17-11-13-24(14-12-17)21(25)16-29-22(26)18-7-6-10-20(15-18)30(27,28)23(2)19-8-4-3-5-9-19/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyBSPBNLOCFAWBQN-UHFFFAOYSA-N
XLogP2.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 4599622
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078
3-[4-Methyl-3-(morpholine-4-sulfonyl)-benzoylamino]-benzoic acid
CID 1081904
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-(Carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2116226
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 4829026) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CC1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is BSPBNLOCFAWBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-17-11-13-24(14-12-17)21(25)16-29-22(26)18-7-6-10-20(15-18)30(27,28)23(2)19-8-4-3-5-9-19/h3-10,15,17H,11-14,16H2,1-2H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 430.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4829026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).