(3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

C18H23ClN4O4S — CID 68946648

IUPAC(3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CC[C@H](N)C2)c(C)cc1Cl
InChIInChI=1S/C18H23ClN4O4S/c1-11-8-16(12(2)7-14(11)19)28(26,27)23-6-4-21-18(25)15(23)9-17(24)22-5-3-13(20)10-22/h4,6-8,13,15H,3,5,9-10,20H2,1-2H3,(H,21,25)/t13-,15+/m0/s1
InChIKeyQSKBWWADPCSOAA-DZGCQCFKSA-N
MW426.93 g/mol
LogP0.87
Rot. Bonds4

About (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

(3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 68946648) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID68946648
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC Name(3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CC[C@H](N)C2)c(C)cc1Cl
InChIInChI=1S/C18H23ClN4O4S/c1-11-8-16(12(2)7-14(11)19)28(26,27)23-6-4-21-18(25)15(23)9-17(24)22-5-3-13(20)10-22/h4,6-8,13,15H,3,5,9-10,20H2,1-2H3,(H,21,25)/t13-,15+/m0/s1
InChIKeyQSKBWWADPCSOAA-DZGCQCFKSA-N
XLogP0.87
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 68946648) is (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CC[C@H](N)C2)c(C)cc1Cl.
What is the InChIKey of (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is QSKBWWADPCSOAA-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-11-8-16(12(2)7-14(11)19)28(26,27)23-6-4-21-18(25)15(23)9-17(24)22-5-3-13(20)10-22/h4,6-8,13,15H,3,5,9-10,20H2,1-2H3,(H,21,25)/t13-,15+/m0/s1.
What are the key properties of (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
(3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 426.93 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 68946648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).