N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

C20H25N5O5S — CID 50820818

IUPACN-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
SMILESCC(C)c1cccc(NC(=O)CCS(=O)(=O)c2nc3c(=O)n(C)c(=O)n(C)c3n2C)c1
InChIInChI=1S/C20H25N5O5S/c1-12(2)13-7-6-8-14(11-13)21-15(26)9-10-31(29,30)19-22-16-17(23(19)3)24(4)20(28)25(5)18(16)27/h6-8,11-12H,9-10H2,1-5H3,(H,21,26)
InChIKeyIOXCKUPVVCWVRS-UHFFFAOYSA-N
MW447.52 g/mol
LogP0.90
Rot. Bonds6

About N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (PubChem CID 50820818) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
PubChem CID50820818
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC NameN-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
SMILESCC(C)c1cccc(NC(=O)CCS(=O)(=O)c2nc3c(=O)n(C)c(=O)n(C)c3n2C)c1
InChIInChI=1S/C20H25N5O5S/c1-12(2)13-7-6-8-14(11-13)21-15(26)9-10-31(29,30)19-22-16-17(23(19)3)24(4)20(28)25(5)18(16)27/h6-8,11-12H,9-10H2,1-5H3,(H,21,26)
InChIKeyIOXCKUPVVCWVRS-UHFFFAOYSA-N
XLogP0.90
TPSA125.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
CID 50848356
N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
CID 50848325
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
4-oxo-4-(3-propan-2-ylanilino)butanoic acid
CID 43396404
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 24571260
2-ethylsulfonyl-N-(3-propan-2-ylphenyl)acetamide
CID 47207398
3-methyl-N-(3-propan-2-ylphenyl)butanamide
CID 21491914
3-oxo-3-(3-propan-2-ylanilino)propanoic acid
CID 62230571
3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 112765575
molecular hydrogen;3-piperidin-1-yl-N-(3-propan-2-ylphenyl)propanamide
CID 142203211
methyl 4-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843127

Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The IUPAC name of N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (CID 50820818) is N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.
What is the SMILES notation for N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The canonical SMILES for N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is CC(C)c1cccc(NC(=O)CCS(=O)(=O)c2nc3c(=O)n(C)c(=O)n(C)c3n2C)c1.
What is the InChIKey of N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The InChIKey is IOXCKUPVVCWVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-12(2)13-7-6-8-14(11-13)21-15(26)9-10-31(29,30)19-22-16-17(23(19)3)24(4)20(28)25(5)18(16)27/h6-8,11-12H,9-10H2,1-5H3,(H,21,26).
What are the key properties of N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide has a molecular weight of 447.52 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-ylphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is sourced from PubChem (CID 50820818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).