2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile

C18H19Cl2N5O4S — CID 87846665

IUPAC2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)C[C@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C18H19Cl2N5O4S/c19-13-2-1-3-15(17(13)20)30(28,29)25-7-5-22-18(27)14(25)12-16(26)24-10-8-23(6-4-21)9-11-24/h1-3,5,7,14H,6,8-12H2,(H,22,27)/t14-/m0/s1
InChIKeyZPAMXYZTTHTLKV-AWEZNQCLSA-N
MW472.35 g/mol
LogP1.01
Rot. Bonds5

About 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile

2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile (PubChem CID 87846665) has the molecular formula C18H19Cl2N5O4S and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile
PubChem CID87846665
Molecular FormulaC18H19Cl2N5O4S
Molecular Weight472.35 g/mol
Exact Mass471.05
IUPAC Name2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)C[C@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C18H19Cl2N5O4S/c19-13-2-1-3-15(17(13)20)30(28,29)25-7-5-22-18(27)14(25)12-16(26)24-10-8-23(6-4-21)9-11-24/h1-3,5,7,14H,6,8-12H2,(H,22,27)/t14-/m0/s1
InChIKeyZPAMXYZTTHTLKV-AWEZNQCLSA-N
XLogP1.01
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile (CID 87846665) is 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)C[C@H]2C(=O)NC=CN2S(=O)(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile?
The InChIKey is ZPAMXYZTTHTLKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19Cl2N5O4S/c19-13-2-1-3-15(17(13)20)30(28,29)25-7-5-22-18(27)14(25)12-16(26)24-10-8-23(6-4-21)9-11-24/h1-3,5,7,14H,6,8-12H2,(H,22,27)/t14-/m0/s1.
What are the key properties of 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile?
2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile has a molecular weight of 472.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3S)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 87846665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).