2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide

C20H28N4O4S — CID 122353321

IUPAC2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ccnc(N3CCCCC3)n2)c(OCC)c1
InChIInChI=1S/C20H28N4O4S/c1-3-27-17-8-9-19(18(14-17)28-4-2)29(25,26)22-15-16-10-11-21-20(23-16)24-12-6-5-7-13-24/h8-11,14,22H,3-7,12-13,15H2,1-2H3
InChIKeyJUMQHYSPAOQBSR-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.74
Rot. Bonds9

About 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide

2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 122353321) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID122353321
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2ccnc(N3CCCCC3)n2)c(OCC)c1
InChIInChI=1S/C20H28N4O4S/c1-3-27-17-8-9-19(18(14-17)28-4-2)29(25,26)22-15-16-10-11-21-20(23-16)24-12-6-5-7-13-24/h8-11,14,22H,3-7,12-13,15H2,1-2H3
InChIKeyJUMQHYSPAOQBSR-UHFFFAOYSA-N
XLogP2.74
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352611
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2,4-diethoxybenzenesulfonamide
CID 122354494
5-chloro-2-methyl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122353239
3,4-dimethyl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 91967301
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]methanesulfonamide
CID 122353047
5-ethyl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]thiophene-2-sulfonamide
CID 122353235
3-chloro-4-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352175
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]pyrrolidine-1-sulfonamide
CID 122353302
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2,5-diethoxybenzenesulfonamide
CID 91967743
3,4-difluoro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 91967204
4-cyano-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122353301
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 91967327

Frequently Asked Questions

What is the IUPAC name of 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 122353321) is 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2ccnc(N3CCCCC3)n2)c(OCC)c1.
What is the InChIKey of 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is JUMQHYSPAOQBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-3-27-17-8-9-19(18(14-17)28-4-2)29(25,26)22-15-16-10-11-21-20(23-16)24-12-6-5-7-13-24/h8-11,14,22H,3-7,12-13,15H2,1-2H3.
What are the key properties of 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 122353321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).