N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C20H23ClN6O5S — CID 4999083

IUPACN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n(C)c1=O
InChIInChI=1S/C20H23ClN6O5S/c1-24-18-17(19(29)25(2)20(24)30)26(12-22-18)11-16(28)23-15-10-13(6-7-14(15)21)33(31,32)27-8-4-3-5-9-27/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,28)
InChIKeyAXMUCQNFBMBEIK-UHFFFAOYSA-N
MW494.96 g/mol
LogP0.90
Rot. Bonds5

About N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 4999083) has the molecular formula C20H23ClN6O5S and a molecular weight of 494.96 g/mol. Its IUPAC name is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID4999083
Molecular FormulaC20H23ClN6O5S
Molecular Weight494.96 g/mol
Exact Mass494.11
IUPAC NameN-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n(C)c1=O
InChIInChI=1S/C20H23ClN6O5S/c1-24-18-17(19(29)25(2)20(24)30)26(12-22-18)11-16(28)23-15-10-13(6-7-14(15)21)33(31,32)27-8-4-3-5-9-27/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,28)
InChIKeyAXMUCQNFBMBEIK-UHFFFAOYSA-N
XLogP0.90
TPSA128.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 4999083) is N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n(C)c1=O.
What is the InChIKey of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is AXMUCQNFBMBEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O5S/c1-24-18-17(19(29)25(2)20(24)30)26(12-22-18)11-16(28)23-15-10-13(6-7-14(15)21)33(31,32)27-8-4-3-5-9-27/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,23,28).
What are the key properties of N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 494.96 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 4999083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).