tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate

C25H31N3O6S — CID 25119312

IUPACtert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)COc3c(Nc4ccc(S(C)(=O)=O)cc4)cccc32)CC1
InChIInChI=1S/C25H31N3O6S/c1-25(2,3)34-24(30)27-14-12-18(13-15-27)28-21-7-5-6-20(23(21)33-16-22(28)29)26-17-8-10-19(11-9-17)35(4,31)32/h5-11,18,26H,12-16H2,1-4H3
InChIKeyNAXWIMVTGGEALN-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate (PubChem CID 25119312) has the molecular formula C25H31N3O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate
PubChem CID25119312
Molecular FormulaC25H31N3O6S
Molecular Weight501.61 g/mol
Exact Mass501.19
IUPAC Nametert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)COc3c(Nc4ccc(S(C)(=O)=O)cc4)cccc32)CC1
InChIInChI=1S/C25H31N3O6S/c1-25(2,3)34-24(30)27-14-12-18(13-15-27)28-21-7-5-6-20(23(21)33-16-22(28)29)26-17-8-10-19(11-9-17)35(4,31)32/h5-11,18,26H,12-16H2,1-4H3
InChIKeyNAXWIMVTGGEALN-UHFFFAOYSA-N
XLogP3.96
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 58293668
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
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tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylate
CID 21093753
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
tert-butyl 4-[2-[4-(4-methylsulfonylphenyl)-2-oxopiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949571
tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
CID 58017000
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
CID 166047373
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427
tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989183
tert-butyl 4-[(2R)-7-[3-(dimethylsulfamoyl)anilino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]piperidine-1-carboxylate
CID 87055034
tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate (CID 25119312) is tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)COc3c(Nc4ccc(S(C)(=O)=O)cc4)cccc32)CC1.
What is the InChIKey of tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate?
The InChIKey is NAXWIMVTGGEALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S/c1-25(2,3)34-24(30)27-14-12-18(13-15-27)28-21-7-5-6-20(23(21)33-16-22(28)29)26-17-8-10-19(11-9-17)35(4,31)32/h5-11,18,26H,12-16H2,1-4H3.
What are the key properties of tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-(4-methylsulfonylanilino)-3-oxo-1,4-benzoxazin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25119312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).