N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

C19H22ClN5O7S — CID 50848325

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
SMILESCOc1cc(OC)c(NC(=O)CCS(=O)(=O)c2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1Cl
InChIInChI=1S/C19H22ClN5O7S/c1-23-16-15(17(27)25(3)19(28)24(16)2)22-18(23)33(29,30)7-6-14(26)21-11-8-10(20)12(31-4)9-13(11)32-5/h8-9H,6-7H2,1-5H3,(H,21,26)
InChIKeyICYINYIWWPPFCL-UHFFFAOYSA-N
MW499.93 g/mol
LogP0.44
Rot. Bonds7

About N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide

N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (PubChem CID 50848325) has the molecular formula C19H22ClN5O7S and a molecular weight of 499.93 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
PubChem CID50848325
Molecular FormulaC19H22ClN5O7S
Molecular Weight499.93 g/mol
Exact Mass499.09
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide
SMILESCOc1cc(OC)c(NC(=O)CCS(=O)(=O)c2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1Cl
InChIInChI=1S/C19H22ClN5O7S/c1-23-16-15(17(27)25(3)19(28)24(16)2)22-18(23)33(29,30)7-6-14(26)21-11-8-10(20)12(31-4)9-13(11)32-5/h8-9H,6-7H2,1-5H3,(H,21,26)
InChIKeyICYINYIWWPPFCL-UHFFFAOYSA-N
XLogP0.44
TPSA143.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.93
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111845
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 9438977
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53008445
N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 23804473
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylacetamide
CID 50784526
N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
N-(5-chloro-2,4-dimethoxyphenyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 33147707

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide (CID 50848325) is N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is COc1cc(OC)c(NC(=O)CCS(=O)(=O)c2nc3c(=O)n(C)c(=O)n(C)c3n2C)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
The InChIKey is ICYINYIWWPPFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O7S/c1-23-16-15(17(27)25(3)19(28)24(16)2)22-18(23)33(29,30)7-6-14(26)21-11-8-10(20)12(31-4)9-13(11)32-5/h8-9H,6-7H2,1-5H3,(H,21,26).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide?
N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide has a molecular weight of 499.93 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfonylpropanamide is sourced from PubChem (CID 50848325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).