tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C27H33NO6S — CID 159941470

IUPACtert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C3CC3)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C27H33NO6S/c1-18(29)8-12-22-17-28(35(31,32)23-7-5-6-21(16-23)20-10-11-20)24-14-19(9-13-25(24)33-22)15-26(30)34-27(2,3)4/h5-7,9,13-14,16,20,22H,8,10-12,15,17H2,1-4H3/t22-/m0/s1
InChIKeyOAXYXNOHUJACAB-QFIPXVFZSA-N
MW499.63 g/mol
LogP4.77
Rot. Bonds8

About tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 159941470) has the molecular formula C27H33NO6S and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID159941470
Molecular FormulaC27H33NO6S
Molecular Weight499.63 g/mol
Exact Mass499.20
IUPAC Nametert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C3CC3)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C27H33NO6S/c1-18(29)8-12-22-17-28(35(31,32)23-7-5-6-21(16-23)20-10-11-20)24-14-19(9-13-25(24)33-22)15-26(30)34-27(2,3)4/h5-7,9,13-14,16,20,22H,8,10-12,15,17H2,1-4H3/t22-/m0/s1
InChIKeyOAXYXNOHUJACAB-QFIPXVFZSA-N
XLogP4.77
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(2S)-4-imidazo[1,2-a]pyridin-6-ylsulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159965893
tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159716877
tert-butyl 2-[(2S)-2-[2-(2-methylpropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 153038085
2,2-dimethyl-3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 158924329
tert-butyl 2-[(2S)-4-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 147036425
tert-butyl 2-[2-(2-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 147067600
tert-butyl 2-[(2S)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149383235
tert-butyl 2-[(2S)-2-(2-acetamido-2-methylpropyl)-4-(3,4-difluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159402106
tert-butyl 2-[(2S)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 158942723
3-[(2S)-4-(3,4-dichlorophenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 147421228
tert-butyl 2-[(2S)-4-[(2-methoxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 146938397
tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157455930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 159941470) is tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(=O)CC[C@H]1CN(S(=O)(=O)c2cccc(C3CC3)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is OAXYXNOHUJACAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33NO6S/c1-18(29)8-12-22-17-28(35(31,32)23-7-5-6-21(16-23)20-10-11-20)24-14-19(9-13-25(24)33-22)15-26(30)34-27(2,3)4/h5-7,9,13-14,16,20,22H,8,10-12,15,17H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 499.63 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 159941470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).