1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine

C19H21N4O5S- — CID 129042569

IUPAC1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine
SMILESCOc1cc(NS(=O)[O-])ccc1C(=O)N1CCN(C(=O)c2cccc(C)n2)CC1
InChIInChI=1S/C19H22N4O5S/c1-13-4-3-5-16(20-13)19(25)23-10-8-22(9-11-23)18(24)15-7-6-14(21-29(26)27)12-17(15)28-2/h3-7,12,21H,8-11H2,1-2H3,(H,26,27)/p-1
InChIKeyKRGDTZZBYKUKNO-UHFFFAOYSA-M
MW417.47 g/mol
LogP1.20
Rot. Bonds5

About 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine

1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine (PubChem CID 129042569) has the molecular formula C19H21N4O5S- and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine.

Molecular Properties

Compound Name1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine
PubChem CID129042569
Molecular FormulaC19H21N4O5S-
Molecular Weight417.47 g/mol
Exact Mass417.12
IUPAC Name1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine
SMILESCOc1cc(NS(=O)[O-])ccc1C(=O)N1CCN(C(=O)c2cccc(C)n2)CC1
InChIInChI=1S/C19H22N4O5S/c1-13-4-3-5-16(20-13)19(25)23-10-8-22(9-11-23)18(24)15-7-6-14(21-29(26)27)12-17(15)28-2/h3-7,12,21H,8-11H2,1-2H3,(H,26,27)/p-1
InChIKeyKRGDTZZBYKUKNO-UHFFFAOYSA-M
XLogP1.20
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine-1-carbonyl]pyrazine
CID 129043024
1-(2-methoxypyridine-4-carbonyl)-4-[2-methoxy-4-(sulfinatoamino)benzoyl]piperazine
CID 129042781
1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043053
2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
CID 167780535
1-(3,4-difluorobenzoyl)-4-[2-methoxy-4-(sulfinoamino)benzoyl]piperazine
CID 129042584
cyclopropyl-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]methanone
CID 32890940
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 32767746
1-(6-methylpyridine-2-carbonyl)piperidin-4-one
CID 24708249
N-(3,4-dimethoxyphenyl)-6-(4-ethylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109096866
(2,4-dimethoxyphenyl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 27477666
1-(6-methylpyridine-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 32565194
(2,4-dimethoxyphenyl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816009

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine?
The IUPAC name of 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine (CID 129042569) is 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine.
What is the SMILES notation for 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine?
The canonical SMILES for 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine is COc1cc(NS(=O)[O-])ccc1C(=O)N1CCN(C(=O)c2cccc(C)n2)CC1.
What is the InChIKey of 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine?
The InChIKey is KRGDTZZBYKUKNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N4O5S/c1-13-4-3-5-16(20-13)19(25)23-10-8-22(9-11-23)18(24)15-7-6-14(21-29(26)27)12-17(15)28-2/h3-7,12,21H,8-11H2,1-2H3,(H,26,27)/p-1.
What are the key properties of 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine?
1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine has a molecular weight of 417.47 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(sulfinatoamino)benzoyl]-4-(6-methylpyridine-2-carbonyl)piperazine is sourced from PubChem (CID 129042569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).