(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one

C22H29ClN4O4S — CID 57394686

IUPAC(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CC[C@H](N3CCCC3)C2)c(C)cc1Cl
InChIInChI=1S/C22H29ClN4O4S/c1-15-12-20(16(2)11-18(15)23)32(30,31)27-10-6-24-22(29)19(27)13-21(28)26-9-5-17(14-26)25-7-3-4-8-25/h6,10-12,17,19H,3-5,7-9,13-14H2,1-2H3,(H,24,29)/t17-,19+/m0/s1
InChIKeyWRRJNPOSEVFRHY-PKOBYXMFSA-N
MW481.02 g/mol
LogP2.00
Rot. Bonds5

About (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one

(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one (PubChem CID 57394686) has the molecular formula C22H29ClN4O4S and a molecular weight of 481.02 g/mol. Its IUPAC name is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
PubChem CID57394686
Molecular FormulaC22H29ClN4O4S
Molecular Weight481.02 g/mol
Exact Mass480.16
IUPAC Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CC[C@H](N3CCCC3)C2)c(C)cc1Cl
InChIInChI=1S/C22H29ClN4O4S/c1-15-12-20(16(2)11-18(15)23)32(30,31)27-10-6-24-22(29)19(27)13-21(28)26-9-5-17(14-26)25-7-3-4-8-25/h6,10-12,17,19H,3-5,7-9,13-14H2,1-2H3,(H,24,29)/t17-,19+/m0/s1
InChIKeyWRRJNPOSEVFRHY-PKOBYXMFSA-N
XLogP2.00
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one (CID 57394686) is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CC[C@H](N3CCCC3)C2)c(C)cc1Cl.
What is the InChIKey of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The InChIKey is WRRJNPOSEVFRHY-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H29ClN4O4S/c1-15-12-20(16(2)11-18(15)23)32(30,31)27-10-6-24-22(29)19(27)13-21(28)26-9-5-17(14-26)25-7-3-4-8-25/h6,10-12,17,19H,3-5,7-9,13-14H2,1-2H3,(H,24,29)/t17-,19+/m0/s1.
What are the key properties of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one has a molecular weight of 481.02 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 57394686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).