(3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one

C20H25Cl2N3O4S — CID 11496551

IUPAC(3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCCCCCCC1
InChIInChI=1S/C20H25Cl2N3O4S/c21-16-8-7-15(13-17(16)22)30(28,29)25-12-9-23-20(27)18(25)14-19(26)24-10-5-3-1-2-4-6-11-24/h7-9,12-13,18H,1-6,10-11,14H2,(H,23,27)/t18-/m1/s1
InChIKeyQTMCAIGOWHGFQI-GOSISDBHSA-N
MW474.41 g/mol
LogP3.53
Rot. Bonds4

About (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one

(3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 11496551) has the molecular formula C20H25Cl2N3O4S and a molecular weight of 474.41 g/mol. Its IUPAC name is (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID11496551
Molecular FormulaC20H25Cl2N3O4S
Molecular Weight474.41 g/mol
Exact Mass473.09
IUPAC Name(3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCCCCCCC1
InChIInChI=1S/C20H25Cl2N3O4S/c21-16-8-7-15(13-17(16)22)30(28,29)25-12-9-23-20(27)18(25)14-19(26)24-10-5-3-1-2-4-6-11-24/h7-9,12-13,18H,1-6,10-11,14H2,(H,23,27)/t18-/m1/s1
InChIKeyQTMCAIGOWHGFQI-GOSISDBHSA-N
XLogP3.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 11496551) is (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one is O=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CCCCCCCC1.
What is the InChIKey of (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is QTMCAIGOWHGFQI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25Cl2N3O4S/c21-16-8-7-15(13-17(16)22)30(28,29)25-12-9-23-20(27)18(25)14-19(26)24-10-5-3-1-2-4-6-11-24/h7-9,12-13,18H,1-6,10-11,14H2,(H,23,27)/t18-/m1/s1.
What are the key properties of (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
(3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 474.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(azonan-1-yl)-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 11496551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).