tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C26H30N2O5S — CID 158906068

IUPACtert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC3(C#N)CC3)Oc3ccc(CC(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C26H30N2O5S/c1-18-5-8-21(9-6-18)34(30,31)28-16-20(15-26(17-27)11-12-26)32-23-10-7-19(13-22(23)28)14-24(29)33-25(2,3)4/h5-10,13,20H,11-12,14-16H2,1-4H3/t20-/m0/s1
InChIKeyQAQSMLPIKIBFJV-FQEVSTJZSA-N
MW482.60 g/mol
LogP4.53
Rot. Bonds6

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

tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 158906068) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID158906068
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Nametert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](CC3(C#N)CC3)Oc3ccc(CC(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C26H30N2O5S/c1-18-5-8-21(9-6-18)34(30,31)28-16-20(15-26(17-27)11-12-26)32-23-10-7-19(13-22(23)28)14-24(29)33-25(2,3)4/h5-10,13,20H,11-12,14-16H2,1-4H3/t20-/m0/s1
InChIKeyQAQSMLPIKIBFJV-FQEVSTJZSA-N
XLogP4.53
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157104734
tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 161275636
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)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159941470
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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159480022
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)-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)-2-[2-(methylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149383235
(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[3-(1-fluorocyclopropyl)-3-oxopropyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 149390020
1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 157441684
tert-butyl 2-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157482169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 158906068) is tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is Cc1ccc(S(=O)(=O)N2C[C@H](CC3(C#N)CC3)Oc3ccc(CC(=O)OC(C)(C)C)cc32)cc1.
What is the InChIKey of tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is QAQSMLPIKIBFJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-18-5-8-21(9-6-18)34(30,31)28-16-20(15-26(17-27)11-12-26)32-23-10-7-19(13-22(23)28)14-24(29)33-25(2,3)4/h5-10,13,20H,11-12,14-16H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 482.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-[(1-cyanocyclopropyl)methyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 158906068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).