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

C26H32ClN3O6S — CID 157482169

IUPACtert-butyl 2-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCN1CCN(C[C@H]2CN(S(=O)(=O)c3cccc(Cl)c3)c3cc(CC(=O)OC(C)(C)C)ccc3O2)CC1=O
InChIInChI=1S/C26H32ClN3O6S/c1-26(2,3)36-25(32)13-18-8-9-23-22(12-18)30(37(33,34)21-7-5-6-19(27)14-21)16-20(35-23)15-29-11-10-28(4)24(31)17-29/h5-9,12,14,20H,10-11,13,15-17H2,1-4H3/t20-/m0/s1
InChIKeyBWHAYPXISWKYQU-FQEVSTJZSA-N
MW550.08 g/mol
LogP2.95
Rot. Bonds6

About 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

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 (PubChem CID 157482169) has the molecular formula C26H32ClN3O6S and a molecular weight of 550.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID157482169
Molecular FormulaC26H32ClN3O6S
Molecular Weight550.08 g/mol
Exact Mass549.17
IUPAC Nametert-butyl 2-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCN1CCN(C[C@H]2CN(S(=O)(=O)c3cccc(Cl)c3)c3cc(CC(=O)OC(C)(C)C)ccc3O2)CC1=O
InChIInChI=1S/C26H32ClN3O6S/c1-26(2,3)36-25(32)13-18-8-9-23-22(12-18)30(37(33,34)21-7-5-6-19(27)14-21)16-20(35-23)15-29-11-10-28(4)24(31)17-29/h5-9,12,14,20H,10-11,13,15-17H2,1-4H3/t20-/m0/s1
InChIKeyBWHAYPXISWKYQU-FQEVSTJZSA-N
XLogP2.95
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.08
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[[6-amino-4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methylpiperazin-2-one
CID 118023066
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-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)-4-(3-cyclopropylphenyl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 159941470
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)-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-(2-methylpropanoylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 153038085
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-[(2R)-2-[(1-cyanocyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157104734
tert-butyl 2-[(2R)-2-[2-(1,3-oxazolidin-3-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 160866587
2-[(2S)-4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 118187326

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C[C@H]2CN(S(=O)(=O)c3cccc(Cl)c3)c3cc(CC(=O)OC(C)(C)C)ccc3O2)CC1=O.
What is the InChIKey of 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?
The InChIKey is BWHAYPXISWKYQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32ClN3O6S/c1-26(2,3)36-25(32)13-18-8-9-23-22(12-18)30(37(33,34)21-7-5-6-19(27)14-21)16-20(35-23)15-29-11-10-28(4)24(31)17-29/h5-9,12,14,20H,10-11,13,15-17H2,1-4H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 550.08 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157482169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).