[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate

C19H28N2O6S — CID 7973541

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H28N2O6S/c1-13-8-14(2)11-21(10-13)18(22)12-27-19(23)15-6-7-16(26-5)17(9-15)28(24,25)20(3)4/h6-7,9,13-14H,8,10-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyPCEDQVUUTVXSBS-KBPBESRZSA-N
MW412.51 g/mol
LogP1.61
Rot. Bonds6

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate (PubChem CID 7973541) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
PubChem CID7973541
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H28N2O6S/c1-13-8-14(2)11-21(10-13)18(22)12-27-19(23)15-6-7-16(26-5)17(9-15)28(24,25)20(3)4/h6-7,9,13-14H,8,10-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyPCEDQVUUTVXSBS-KBPBESRZSA-N
XLogP1.61
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate with MolForge

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973357
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960735
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615168
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823706
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 51948819
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515943
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515940

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate (CID 7973541) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
The InChIKey is PCEDQVUUTVXSBS-KBPBESRZSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-13-8-14(2)11-21(10-13)18(22)12-27-19(23)15-6-7-16(26-5)17(9-15)28(24,25)20(3)4/h6-7,9,13-14H,8,10-12H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate has a molecular weight of 412.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 7973541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).