1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide

C23H39N3O5S — CID 55987390

IUPAC1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)cc1OCC
InChIInChI=1S/C23H39N3O5S/c1-7-30-20-10-9-19(15-21(20)31-8-2)32(28,29)26-13-11-18(12-14-26)22(27)24-16-23(3,4)17-25(5)6/h9-10,15,18H,7-8,11-14,16-17H2,1-6H3,(H,24,27)
InChIKeyHGRUEBWTDCDLMY-UHFFFAOYSA-N
MW469.65 g/mol
LogP2.59
Rot. Bonds11

About 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide

1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide (PubChem CID 55987390) has the molecular formula C23H39N3O5S and a molecular weight of 469.65 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
PubChem CID55987390
Molecular FormulaC23H39N3O5S
Molecular Weight469.65 g/mol
Exact Mass469.26
IUPAC Name1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)cc1OCC
InChIInChI=1S/C23H39N3O5S/c1-7-30-20-10-9-19(15-21(20)31-8-2)32(28,29)26-13-11-18(12-14-26)22(27)24-16-23(3,4)17-25(5)6/h9-10,15,18H,7-8,11-14,16-17H2,1-6H3,(H,24,27)
InChIKeyHGRUEBWTDCDLMY-UHFFFAOYSA-N
XLogP2.59
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 3230694
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 3230697
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
1-(4-cyclohexylphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55987264
1-(5-bromothiophen-2-yl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55332211
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55987518
1-(3,4-dimethoxyphenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 27256239
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874930
1-(benzenesulfonyl)-N-(3,4-diethoxyphenyl)piperidine-4-carboxamide
CID 71904171
1-[(4-chlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 3920070
N-(2,2-dimethylpropyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799217
1-[4-(diethylsulfamoyl)benzoyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55987670

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide (CID 55987390) is 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide?
The InChIKey is HGRUEBWTDCDLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O5S/c1-7-30-20-10-9-19(15-21(20)31-8-2)32(28,29)26-13-11-18(12-14-26)22(27)24-16-23(3,4)17-25(5)6/h9-10,15,18H,7-8,11-14,16-17H2,1-6H3,(H,24,27).
What are the key properties of 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide?
1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 55987390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).