1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine

C17H23N3O6S — CID 129043115

IUPAC1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine
SMILESCc1cc(C(=O)N2CCN(C(=O)OC3CCOC3)CC2)ccc1NS(=O)O
InChIInChI=1S/C17H23N3O6S/c1-12-10-13(2-3-15(12)18-27(23)24)16(21)19-5-7-20(8-6-19)17(22)26-14-4-9-25-11-14/h2-3,10,14,18H,4-9,11H2,1H3,(H,23,24)
InChIKeyIGKAOBOEDIGDTH-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.23
Rot. Bonds4

About 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine

1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine (PubChem CID 129043115) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine.

Molecular Properties

Compound Name1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine
PubChem CID129043115
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine
SMILESCc1cc(C(=O)N2CCN(C(=O)OC3CCOC3)CC2)ccc1NS(=O)O
InChIInChI=1S/C17H23N3O6S/c1-12-10-13(2-3-15(12)18-27(23)24)16(21)19-5-7-20(8-6-19)17(22)26-14-4-9-25-11-14/h2-3,10,14,18H,4-9,11H2,1H3,(H,23,24)
InChIKeyIGKAOBOEDIGDTH-UHFFFAOYSA-N
XLogP1.23
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine
CID 129043040
oxolan-3-yl 4-[(4-methylphenyl)carbamoyl]piperazine-1-carboxylate
CID 154770115
oxolan-3-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634930
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine
CID 129042897
oxolan-3-yl 3,4-dimethylbenzoate
CID 130399833
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042628
ethyl 4-[6-[(3R)-oxolan-3-yl]oxypyridine-3-carbonyl]piperazine-1-carboxylate
CID 124892311
oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 134404515
(4-hydroxypiperidin-1-yl)-[3-methyl-4-(methylamino)phenyl]methanone
CID 63210549
oxolan-3-yl 4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 154786047
oxolan-3-yl 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634750
[3-methyl-4-(methylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 55163246

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine?
The IUPAC name of 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine (CID 129043115) is 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine.
What is the SMILES notation for 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine?
The canonical SMILES for 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine is Cc1cc(C(=O)N2CCN(C(=O)OC3CCOC3)CC2)ccc1NS(=O)O.
What is the InChIKey of 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine?
The InChIKey is IGKAOBOEDIGDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-12-10-13(2-3-15(12)18-27(23)24)16(21)19-5-7-20(8-6-19)17(22)26-14-4-9-25-11-14/h2-3,10,14,18H,4-9,11H2,1H3,(H,23,24).
What are the key properties of 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine?
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine has a molecular weight of 397.45 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine is sourced from PubChem (CID 129043115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).