4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide

C22H19ClN6O4S — CID 16623664

IUPAC4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
SMILESCc1cn2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19ClN6O4S/c1-13-11-27-18-19(25-21(27)29(13)16-6-8-17(9-7-16)34(24,32)33)26(2)22(31)28(20(18)30)12-14-4-3-5-15(23)10-14/h3-11H,12H2,1-2H3,(H2,24,32,33)
InChIKeyVNWDYVMJZNZTGO-UHFFFAOYSA-N
MW498.95 g/mol
LogP1.80
Rot. Bonds4

About 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide

4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide (PubChem CID 16623664) has the molecular formula C22H19ClN6O4S and a molecular weight of 498.95 g/mol. Its IUPAC name is 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
PubChem CID16623664
Molecular FormulaC22H19ClN6O4S
Molecular Weight498.95 g/mol
Exact Mass498.09
IUPAC Name4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
SMILESCc1cn2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H19ClN6O4S/c1-13-11-27-18-19(25-21(27)29(13)16-6-8-17(9-7-16)34(24,32)33)26(2)22(31)28(20(18)30)12-14-4-3-5-15(23)10-14/h3-11H,12H2,1-2H3,(H2,24,32,33)
InChIKeyVNWDYVMJZNZTGO-UHFFFAOYSA-N
XLogP1.80
TPSA126.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide (CID 16623664) is 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide is Cc1cn2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc2n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
The InChIKey is VNWDYVMJZNZTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4S/c1-13-11-27-18-19(25-21(27)29(13)16-6-8-17(9-7-16)34(24,32)33)26(2)22(31)28(20(18)30)12-14-4-3-5-15(23)10-14/h3-11H,12H2,1-2H3,(H2,24,32,33).
What are the key properties of 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide?
4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide has a molecular weight of 498.95 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide is sourced from PubChem (CID 16623664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).