N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide

C24H34ClN5O6S — CID 90425847

IUPACN-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1N(Cc2ccc(Cl)cc2)c2c(n(C)c(=O)[nH]c2=O)N1CCCOC1CCCCO1
InChIInChI=1S/C24H34ClN5O6S/c1-16(2)37(33,34)27-23-29(12-6-14-36-19-7-4-5-13-35-19)22-20(21(31)26-24(32)28(22)3)30(23)15-17-8-10-18(25)11-9-17/h8-11,16,19,23,27H,4-7,12-15H2,1-3H3,(H,26,31,32)
InChIKeyOFEJSQDTNDVXAF-UHFFFAOYSA-N
MW556.09 g/mol
LogP2.10
Rot. Bonds10

About N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide

N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide (PubChem CID 90425847) has the molecular formula C24H34ClN5O6S and a molecular weight of 556.09 g/mol. Its IUPAC name is N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide
PubChem CID90425847
Molecular FormulaC24H34ClN5O6S
Molecular Weight556.09 g/mol
Exact Mass555.19
IUPAC NameN-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1N(Cc2ccc(Cl)cc2)c2c(n(C)c(=O)[nH]c2=O)N1CCCOC1CCCCO1
InChIInChI=1S/C24H34ClN5O6S/c1-16(2)37(33,34)27-23-29(12-6-14-36-19-7-4-5-13-35-19)22-20(21(31)26-24(32)28(22)3)30(23)15-17-8-10-18(25)11-9-17/h8-11,16,19,23,27H,4-7,12-15H2,1-3H3,(H,26,31,32)
InChIKeyOFEJSQDTNDVXAF-UHFFFAOYSA-N
XLogP2.10
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.09
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide?
The IUPAC name of N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide (CID 90425847) is N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide?
The canonical SMILES for N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1N(Cc2ccc(Cl)cc2)c2c(n(C)c(=O)[nH]c2=O)N1CCCOC1CCCCO1.
What is the InChIKey of N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide?
The InChIKey is OFEJSQDTNDVXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O6S/c1-16(2)37(33,34)27-23-29(12-6-14-36-19-7-4-5-13-35-19)22-20(21(31)26-24(32)28(22)3)30(23)15-17-8-10-18(25)11-9-17/h8-11,16,19,23,27H,4-7,12-15H2,1-3H3,(H,26,31,32).
What are the key properties of N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide?
N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide has a molecular weight of 556.09 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-chlorophenyl)methyl]-3-methyl-9-[3-(oxan-2-yloxy)propyl]-2,6-dioxo-8H-purin-8-yl]propane-2-sulfonamide is sourced from PubChem (CID 90425847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).