2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine

C17H18N5O5S- — CID 129043024

IUPAC2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine
SMILESCOc1cc(NS(=O)[O-])ccc1C(=O)N1CCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C17H19N5O5S/c1-27-15-10-12(20-28(25)26)2-3-13(15)16(23)21-6-8-22(9-7-21)17(24)14-11-18-4-5-19-14/h2-5,10-11,20H,6-9H2,1H3,(H,25,26)/p-1
InChIKeyKLGNZJCKHFVFCC-UHFFFAOYSA-M
MW404.43 g/mol
LogP0.29
Rot. Bonds5

About 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine

2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine (PubChem CID 129043024) has the molecular formula C17H18N5O5S- and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine.

Molecular Properties

Compound Name2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine
PubChem CID129043024
Molecular FormulaC17H18N5O5S-
Molecular Weight404.43 g/mol
Exact Mass404.10
IUPAC Name2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine
SMILESCOc1cc(NS(=O)[O-])ccc1C(=O)N1CCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C17H19N5O5S/c1-27-15-10-12(20-28(25)26)2-3-13(15)16(23)21-6-8-22(9-7-21)17(24)14-11-18-4-5-19-14/h2-5,10-11,20H,6-9H2,1H3,(H,25,26)/p-1
InChIKeyKLGNZJCKHFVFCC-UHFFFAOYSA-M
XLogP0.29
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxypyridine-4-carbonyl)-4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine
CID 129042781
1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine
CID 129042569
1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043053
1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043062
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 110816131
1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine
CID 129042584
[4-[3-(2-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95822355
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030
[4-(3-methoxypyridine-4-carbonyl)piperazin-1-yl]-[2-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290803
(2,4-dimethoxyphenyl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816009
4-methoxy-N-[6-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 170855567
[4-(2-methoxy-4,5-dimethylbenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110802901

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine?
The IUPAC name of 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine (CID 129043024) is 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine.
What is the SMILES notation for 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine?
The canonical SMILES for 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine is COc1cc(NS(=O)[O-])ccc1C(=O)N1CCN(C(=O)c2cnccn2)CC1.
What is the InChIKey of 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine?
The InChIKey is KLGNZJCKHFVFCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N5O5S/c1-27-15-10-12(20-28(25)26)2-3-13(15)16(23)21-6-8-22(9-7-21)17(24)14-11-18-4-5-19-14/h2-5,10-11,20H,6-9H2,1H3,(H,25,26)/p-1.
What are the key properties of 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine?
2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine has a molecular weight of 404.43 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine is sourced from PubChem (CID 129043024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).