(3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one

C18H17N3O5S — CID 139253586

IUPAC(3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCC1=CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C18H17N3O5S/c1-13-12-20(17(18(22)19-13)11-14-5-3-2-4-6-14)27(25,26)16-9-7-15(8-10-16)21(23)24/h2-10,12,17H,11H2,1H3,(H,19,22)/t17-/m0/s1
InChIKeyDQTBYZDKWOYRIS-KRWDZBQOSA-N
MW387.42 g/mol
LogP2.19
Rot. Bonds5

About (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one

(3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 139253586) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID139253586
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name(3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCC1=CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C18H17N3O5S/c1-13-12-20(17(18(22)19-13)11-14-5-3-2-4-6-14)27(25,26)16-9-7-15(8-10-16)21(23)24/h2-10,12,17H,11H2,1H3,(H,19,22)/t17-/m0/s1
InChIKeyDQTBYZDKWOYRIS-KRWDZBQOSA-N
XLogP2.19
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 139253586) is (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one is CC1=CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is DQTBYZDKWOYRIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-13-12-20(17(18(22)19-13)11-14-5-3-2-4-6-14)27(25,26)16-9-7-15(8-10-16)21(23)24/h2-10,12,17H,11H2,1H3,(H,19,22)/t17-/m0/s1.
What are the key properties of (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
(3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 387.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-6-methyl-4-(4-nitrophenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 139253586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).