N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide

C28H33ClN6O4S — CID 139450603

IUPACN-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide
SMILES[H]N=S(=O)(CCC)c1nc(CCC(CC)CNC(=O)c2ccccc2O)c2[nH]c(=O)n(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C28H33ClN6O4S/c1-3-15-40(30,39)27-32-22(14-11-18(4-2)16-31-26(37)21-7-5-6-8-23(21)36)24-25(34-27)35(28(38)33-24)17-19-9-12-20(29)13-10-19/h5-10,12-13,18,30,36H,3-4,11,14-17H2,1-2H3,(H,31,37)(H,33,38)
InChIKeyMDYRJJVUYLABFS-UHFFFAOYSA-N
MW585.13 g/mol
LogP4.73
Rot. Bonds12

About N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide

N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide (PubChem CID 139450603) has the molecular formula C28H33ClN6O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide
PubChem CID139450603
Molecular FormulaC28H33ClN6O4S
Molecular Weight585.13 g/mol
Exact Mass584.20
IUPAC NameN-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide
SMILES[H]N=S(=O)(CCC)c1nc(CCC(CC)CNC(=O)c2ccccc2O)c2[nH]c(=O)n(Cc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C28H33ClN6O4S/c1-3-15-40(30,39)27-32-22(14-11-18(4-2)16-31-26(37)21-7-5-6-8-23(21)36)24-25(34-27)35(28(38)33-24)17-19-9-12-20(29)13-10-19/h5-10,12-13,18,30,36H,3-4,11,14-17H2,1-2H3,(H,31,37)(H,33,38)
InChIKeyMDYRJJVUYLABFS-UHFFFAOYSA-N
XLogP4.73
TPSA153.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.13
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide?
The IUPAC name of N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide (CID 139450603) is N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide?
The canonical SMILES for N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide is [H]N=S(=O)(CCC)c1nc(CCC(CC)CNC(=O)c2ccccc2O)c2[nH]c(=O)n(Cc3ccc(Cl)cc3)c2n1.
What is the InChIKey of N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide?
The InChIKey is MDYRJJVUYLABFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O4S/c1-3-15-40(30,39)27-32-22(14-11-18(4-2)16-31-26(37)21-7-5-6-8-23(21)36)24-25(34-27)35(28(38)33-24)17-19-9-12-20(29)13-10-19/h5-10,12-13,18,30,36H,3-4,11,14-17H2,1-2H3,(H,31,37)(H,33,38).
What are the key properties of N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide?
N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide has a molecular weight of 585.13 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9-[(4-chlorophenyl)methyl]-8-oxo-2-(propylsulfonimidoyl)-7H-purin-6-yl]-2-ethylbutyl]-2-hydroxybenzamide is sourced from PubChem (CID 139450603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).