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

C23H31ClN4O4S — CID 57394687

IUPAC(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[C@H](N3CCCC3)C2)c(C)cc1Cl
InChIInChI=1S/C23H31ClN4O4S/c1-16-13-21(17(2)12-19(16)24)33(31,32)28-11-7-25-23(30)20(28)14-22(29)27-10-5-6-18(15-27)26-8-3-4-9-26/h7,11-13,18,20H,3-6,8-10,14-15H2,1-2H3,(H,25,30)/t18-,20+/m0/s1
InChIKeyBSSSCWIWQDSZJL-AZUAARDMSA-N
MW495.05 g/mol
LogP2.39
Rot. Bonds5

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

(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one (PubChem CID 57394687) has the molecular formula C23H31ClN4O4S and a molecular weight of 495.05 g/mol. Its IUPAC name is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-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-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
PubChem CID57394687
Molecular FormulaC23H31ClN4O4S
Molecular Weight495.05 g/mol
Exact Mass494.18
IUPAC Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[C@H](N3CCCC3)C2)c(C)cc1Cl
InChIInChI=1S/C23H31ClN4O4S/c1-16-13-21(17(2)12-19(16)24)33(31,32)28-11-7-25-23(30)20(28)14-22(29)27-10-5-6-18(15-27)26-8-3-4-9-26/h7,11-13,18,20H,3-6,8-10,14-15H2,1-2H3,(H,25,30)/t18-,20+/m0/s1
InChIKeyBSSSCWIWQDSZJL-AZUAARDMSA-N
XLogP2.39
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-ylpiperidin-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-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one (CID 57394687) is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-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-ylpiperidin-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-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[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-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The InChIKey is BSSSCWIWQDSZJL-AZUAARDMSA-N. The full InChI is InChI=1S/C23H31ClN4O4S/c1-16-13-21(17(2)12-19(16)24)33(31,32)28-11-7-25-23(30)20(28)14-22(29)27-10-5-6-18(15-27)26-8-3-4-9-26/h7,11-13,18,20H,3-6,8-10,14-15H2,1-2H3,(H,25,30)/t18-,20+/m0/s1.
What are the key properties of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-oxo-2-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one has a molecular weight of 495.05 g/mol, XLogP of 2.39, 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-ylpiperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 57394687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).