[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate

C22H22ClN5O4S — CID 129042924

IUPAC[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate
SMILESCOc1ccc(Cl)cc1S(=O)ONc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C22H22ClN5O4S/c1-31-19-7-4-17(23)14-20(19)33(30)32-26-18-5-2-16(3-6-18)22(29)28-12-10-27(11-13-28)21-15-24-8-9-25-21/h2-9,14-15,26H,10-13H2,1H3
InChIKeyBMWVZGQAJJWTTI-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.17
Rot. Bonds7

About [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate

[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate (PubChem CID 129042924) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate.

Molecular Properties

Compound Name[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate
PubChem CID129042924
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate
SMILESCOc1ccc(Cl)cc1S(=O)ONc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1
InChIInChI=1S/C22H22ClN5O4S/c1-31-19-7-4-17(23)14-20(19)33(30)32-26-18-5-2-16(3-6-18)22(29)28-12-10-27(11-13-28)21-15-24-8-9-25-21/h2-9,14-15,26H,10-13H2,1H3
InChIKeyBMWVZGQAJJWTTI-UHFFFAOYSA-N
XLogP3.17
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-(4-pyrazin-2-yl-1,4-diazepan-1-yl)methanone
CID 122132459
[4-[(R)-methylsulfinyl]phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 33113092
(3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 18145986
(4-ethoxy-3-methylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86938426
(4-amino-5-chloro-2-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 119854137
(3,5-dimethylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023194
(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42022240
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 18144616
(4-chlorophenyl)-[4-(1-pyrazin-2-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 143256088
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 29029295
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
[4-(6-methylpyridazin-3-yl)phenyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 119066291

Frequently Asked Questions

What is the IUPAC name of [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate?
The IUPAC name of [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate (CID 129042924) is [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate.
What is the SMILES notation for [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate?
The canonical SMILES for [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate is COc1ccc(Cl)cc1S(=O)ONc1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1.
What is the InChIKey of [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate?
The InChIKey is BMWVZGQAJJWTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-31-19-7-4-17(23)14-20(19)33(30)32-26-18-5-2-16(3-6-18)22(29)28-12-10-27(11-13-28)21-15-24-8-9-25-21/h2-9,14-15,26H,10-13H2,1H3.
What are the key properties of [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate?
[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate has a molecular weight of 487.97 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pyrazin-2-ylpiperazine-1-carbonyl)anilino] 5-chloro-2-methoxybenzenesulfinate is sourced from PubChem (CID 129042924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).