N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide

C21H34N2O6S — CID 99797773

IUPACN-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCCOC(COCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)OCC
InChIInChI=1S/C21H34N2O6S/c1-4-28-20(29-5-2)16-27-14-11-22-21(24)18-10-9-17(3)19(15-18)30(25,26)23-12-7-6-8-13-23/h9-10,15,20H,4-8,11-14,16H2,1-3H3,(H,22,24)
InChIKeyCSSTVVPITBHQBK-UHFFFAOYSA-N
MW442.58 g/mol
LogP2.32
Rot. Bonds12

About N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide

N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 99797773) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
PubChem CID99797773
Molecular FormulaC21H34N2O6S
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC NameN-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
SMILESCCOC(COCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)OCC
InChIInChI=1S/C21H34N2O6S/c1-4-28-20(29-5-2)16-27-14-11-22-21(24)18-10-9-17(3)19(15-18)30(25,26)23-12-7-6-8-13-23/h9-10,15,20H,4-8,11-14,16H2,1-3H3,(H,22,24)
InChIKeyCSSTVVPITBHQBK-UHFFFAOYSA-N
XLogP2.32
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 7357086
N-hexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8886322
N-ethoxy-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 18169006
N-[2-[di(propan-2-yl)amino]ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8919230
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 46486188
4-methyl-N-(2-piperazin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 119448829
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-benzyl-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1331917
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide (CID 99797773) is N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide is CCOC(COCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)OCC.
What is the InChIKey of N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is CSSTVVPITBHQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-4-28-20(29-5-2)16-27-14-11-22-21(24)18-10-9-17(3)19(15-18)30(25,26)23-12-7-6-8-13-23/h9-10,15,20H,4-8,11-14,16H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide?
N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 442.58 g/mol, XLogP of 2.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-diethoxyethoxy)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 99797773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).