2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide

C27H25ClN4O4S — CID 69038122

IUPAC2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide
SMILESCc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCCc2ccc(C#N)cc2)c(C)cc1Cl
InChIInChI=1S/C27H25ClN4O4S/c1-17-14-25(18(2)13-21(17)28)37(35,36)32-23-6-4-3-5-22(23)31-27(34)24(32)15-26(33)30-12-11-19-7-9-20(16-29)10-8-19/h3-10,13-14,24H,11-12,15H2,1-2H3,(H,30,33)(H,31,34)/t24-/m1/s1
InChIKeyRJROQGURFSIAQA-XMMPIXPASA-N
MW537.04 g/mol
LogP4.09
Rot. Bonds7

About 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide

2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide (PubChem CID 69038122) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide
PubChem CID69038122
Molecular FormulaC27H25ClN4O4S
Molecular Weight537.04 g/mol
Exact Mass536.13
IUPAC Name2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide
SMILESCc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCCc2ccc(C#N)cc2)c(C)cc1Cl
InChIInChI=1S/C27H25ClN4O4S/c1-17-14-25(18(2)13-21(17)28)37(35,36)32-23-6-4-3-5-22(23)31-27(34)24(32)15-26(33)30-12-11-19-7-9-20(16-29)10-8-19/h3-10,13-14,24H,11-12,15H2,1-2H3,(H,30,33)(H,31,34)/t24-/m1/s1
InChIKeyRJROQGURFSIAQA-XMMPIXPASA-N
XLogP4.09
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide?
The IUPAC name of 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide (CID 69038122) is 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide is Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCCc2ccc(C#N)cc2)c(C)cc1Cl.
What is the InChIKey of 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide?
The InChIKey is RJROQGURFSIAQA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-17-14-25(18(2)13-21(17)28)37(35,36)32-23-6-4-3-5-22(23)31-27(34)24(32)15-26(33)30-12-11-19-7-9-20(16-29)10-8-19/h3-10,13-14,24H,11-12,15H2,1-2H3,(H,30,33)(H,31,34)/t24-/m1/s1.
What are the key properties of 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide?
2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide has a molecular weight of 537.04 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(4-cyanophenyl)ethyl]acetamide is sourced from PubChem (CID 69038122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).