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

C18H19Cl2N5O4S — CID 11503770

IUPAC2-[4-[2-[(3S)-4-(3,4-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)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H19Cl2N5O4S/c19-14-2-1-13(11-15(14)20)30(28,29)25-6-4-22-18(27)16(25)12-17(26)24-9-7-23(5-3-21)8-10-24/h1-2,4,6,11,16H,5,7-10,12H2,(H,22,27)/t16-/m0/s1
InChIKeyZMXOJWOYHBBBSI-INIZCTEOSA-N
MW472.35 g/mol
LogP1.01
Rot. Bonds5

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

2-[4-[2-[(3S)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile (PubChem CID 11503770) has the molecular formula C18H19Cl2N5O4S and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-[4-[2-[(3S)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(3S)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile
PubChem CID11503770
Molecular FormulaC18H19Cl2N5O4S
Molecular Weight472.35 g/mol
Exact Mass471.05
IUPAC Name2-[4-[2-[(3S)-4-(3,4-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)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H19Cl2N5O4S/c19-14-2-1-13(11-15(14)20)30(28,29)25-6-4-22-18(27)16(25)12-17(26)24-9-7-23(5-3-21)8-10-24/h1-2,4,6,11,16H,5,7-10,12H2,(H,22,27)/t16-/m0/s1
InChIKeyZMXOJWOYHBBBSI-INIZCTEOSA-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-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[(3S)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile (CID 11503770) is 2-[4-[2-[(3S)-4-(3,4-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-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(3S)-4-(3,4-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)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-[2-[(3S)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile?
The InChIKey is ZMXOJWOYHBBBSI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19Cl2N5O4S/c19-14-2-1-13(11-15(14)20)30(28,29)25-6-4-22-18(27)16(25)12-17(26)24-9-7-23(5-3-21)8-10-24/h1-2,4,6,11,16H,5,7-10,12H2,(H,22,27)/t16-/m0/s1.
What are the key properties of 2-[4-[2-[(3S)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile?
2-[4-[2-[(3S)-4-(3,4-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-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 11503770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).