[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

C24H37N3O6S — CID 55926627

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)N2CCCC(C)C2)C(C)C)c1
InChIInChI=1S/C24H37N3O6S/c1-6-27(7-2)34(31,32)20-12-8-11-19(14-20)23(29)25-22(17(3)4)24(30)33-16-21(28)26-13-9-10-18(5)15-26/h8,11-12,14,17-18,22H,6-7,9-10,13,15-16H2,1-5H3,(H,25,29)/t18?,22-/m0/s1
InChIKeyBLDZEKNKAMKSHW-YSYXNDDBSA-N
MW495.64 g/mol
LogP2.27
Rot. Bonds10

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 55926627) has the molecular formula C24H37N3O6S and a molecular weight of 495.64 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
PubChem CID55926627
Molecular FormulaC24H37N3O6S
Molecular Weight495.64 g/mol
Exact Mass495.24
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)N2CCCC(C)C2)C(C)C)c1
InChIInChI=1S/C24H37N3O6S/c1-6-27(7-2)34(31,32)20-12-8-11-19(14-20)23(29)25-22(17(3)4)24(30)33-16-21(28)26-13-9-10-18(5)15-26/h8,11-12,14,17-18,22H,6-7,9-10,13,15-16H2,1-5H3,(H,25,29)/t18?,22-/m0/s1
InChIKeyBLDZEKNKAMKSHW-YSYXNDDBSA-N
XLogP2.27
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55926800
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377138
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 98398450
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648352
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902053
[1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55925997
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2094002
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 5025825
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 4015571
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926928
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313381
3-(diethylsulfamoyl)-N-(3-methylpentan-2-yl)benzamide
CID 60579922

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (CID 55926627) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(=O)N2CCCC(C)C2)C(C)C)c1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is BLDZEKNKAMKSHW-YSYXNDDBSA-N. The full InChI is InChI=1S/C24H37N3O6S/c1-6-27(7-2)34(31,32)20-12-8-11-19(14-20)23(29)25-22(17(3)4)24(30)33-16-21(28)26-13-9-10-18(5)15-26/h8,11-12,14,17-18,22H,6-7,9-10,13,15-16H2,1-5H3,(H,25,29)/t18?,22-/m0/s1.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 495.64 g/mol, XLogP of 2.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 55926627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).