butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate

C17H22N2O6S — CID 660557

IUPACbutyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate
SMILESCCCCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C17H22N2O6S/c1-2-3-11-24-16(20)19-14-8-7-13(12-15(14)25-17(19)21)26(22,23)18-9-5-4-6-10-18/h7-8,12H,2-6,9-11H2,1H3
InChIKeyNQUPVPHSIRRVMC-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.55
Rot. Bonds5

About butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate

butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate (PubChem CID 660557) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate
PubChem CID660557
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Namebutyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate
SMILESCCCCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C17H22N2O6S/c1-2-3-11-24-16(20)19-14-8-7-13(12-15(14)25-17(19)21)26(22,23)18-9-5-4-6-10-18/h7-8,12H,2-6,9-11H2,1H3
InChIKeyNQUPVPHSIRRVMC-UHFFFAOYSA-N
XLogP2.55
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-2-oxo-N-phenyl-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 564213
N-(2-Fluorophenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 611342
N-(4-fluorophenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 728803
3-[2-Oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
CID 7131707
2,3-Dihydro-2-oxobenzoxazole-6-sulphonamide
CID 89878
methyl 2-oxo-5-(piperidin-1-ylsulfonyl)-1,3-benzoxazole-3(2H)-carboxylate
CID 712076
N-[4-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-phenyl]-acetamide
CID 1093454
N,3-dimethyl-2-oxo-N-phenyl-1,3-benzoxazole-6-sulfonamide
CID 1093455
3-Methyl-6-(4-methyl-piperidine-1-sulfonyl)-3H-benzooxazol-2-one
CID 1093465
N-cyclohexyl-N-methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-6-sulfonamide
CID 1828480
6-(2,3-Dihydroindol-1-ylsulfonyl)-3-methyl-1,3-benzoxazol-2-one
CID 1965778
6-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 3379018

Frequently Asked Questions

What is the IUPAC name of butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate?
The IUPAC name of butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate (CID 660557) is butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate is CCCCOC(=O)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate?
The InChIKey is NQUPVPHSIRRVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-2-3-11-24-16(20)19-14-8-7-13(12-15(14)25-17(19)21)26(22,23)18-9-5-4-6-10-18/h7-8,12H,2-6,9-11H2,1H3.
What are the key properties of butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate?
butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 660557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).