2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide

C20H28N4O4S — CID 122352611

IUPAC2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2cc(C)nc(N3CCCC3)n2)c(OCC)c1
InChIInChI=1S/C20H28N4O4S/c1-4-27-17-8-9-19(18(13-17)28-5-2)29(25,26)21-14-16-12-15(3)22-20(23-16)24-10-6-7-11-24/h8-9,12-13,21H,4-7,10-11,14H2,1-3H3
InChIKeyKNWWWJPGBABXNM-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.66
Rot. Bonds9

About 2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide

2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 122352611) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID122352611
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2cc(C)nc(N3CCCC3)n2)c(OCC)c1
InChIInChI=1S/C20H28N4O4S/c1-4-27-17-8-9-19(18(13-17)28-5-2)29(25,26)21-14-16-12-15(3)22-20(23-16)24-10-6-7-11-24/h8-9,12-13,21H,4-7,10-11,14H2,1-3H3
InChIKeyKNWWWJPGBABXNM-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diethoxy-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122353321
2-methoxy-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122353004
4-ethoxy-N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 91967537
2-fluoro-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352328
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]naphthalene-1-sulfonamide
CID 122352966
4-ethyl-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352319
2,4-dichloro-5-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352947
1-(4-ethoxyphenyl)-3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352293
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2,4-diethoxybenzenesulfonamide
CID 122354494
3-chloro-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352331
3-fluoro-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122352741
4-butoxy-N-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 72718397

Frequently Asked Questions

What is the IUPAC name of 2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide (CID 122352611) is 2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2cc(C)nc(N3CCCC3)n2)c(OCC)c1.
What is the InChIKey of 2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is KNWWWJPGBABXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-4-27-17-8-9-19(18(13-17)28-5-2)29(25,26)21-14-16-12-15(3)22-20(23-16)24-10-6-7-11-24/h8-9,12-13,21H,4-7,10-11,14H2,1-3H3.
What are the key properties of 2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide?
2,4-diethoxy-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 2.66, 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-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 122352611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).