tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C27H31N5O8S — CID 169078831

IUPACtert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3ncc4c3CN(C(=O)OC(C)(C)C)C4)cc(OC)c12
InChIInChI=1S/C27H31N5O8S/c1-27(2,3)39-26(33)31-14-17-12-28-32(18(17)15-31)13-16-10-21(38-6)23-22(11-16)40-29-25(23)30-41(34,35)24-19(36-4)8-7-9-20(24)37-5/h7-12H,13-15H2,1-6H3,(H,29,30)
InChIKeySCHJAJGBBSYMNY-UHFFFAOYSA-N
MW585.64 g/mol
LogP4.15
Rot. Bonds8

About tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 169078831) has the molecular formula C27H31N5O8S and a molecular weight of 585.64 g/mol. Its IUPAC name is tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID169078831
Molecular FormulaC27H31N5O8S
Molecular Weight585.64 g/mol
Exact Mass585.19
IUPAC Nametert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3ncc4c3CN(C(=O)OC(C)(C)C)C4)cc(OC)c12
InChIInChI=1S/C27H31N5O8S/c1-27(2,3)39-26(33)31-14-17-12-28-32(18(17)15-31)13-16-10-21(38-6)23-22(11-16)40-29-25(23)30-41(34,35)24-19(36-4)8-7-9-20(24)37-5/h7-12H,13-15H2,1-6H3,(H,29,30)
InChIKeySCHJAJGBBSYMNY-UHFFFAOYSA-N
XLogP4.15
TPSA147.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 170148719
2,6-dimethoxy-N-[4-methoxy-6-[(5-methylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411206
tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 177114335
tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169078838
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223
N-[6-[(4-fluoropyrazol-1-yl)methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155433040
2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170148814
N-[4-chloro-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155423061
N-[4-ethyl-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411304
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 155432575
methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate
CID 169078886
4-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-1a,7a-dihydro-1H-cyclopropa[b][1,4]benzodioxine-3-sulfonamide
CID 176665059

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 169078831) is tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3ncc4c3CN(C(=O)OC(C)(C)C)C4)cc(OC)c12.
What is the InChIKey of tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is SCHJAJGBBSYMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O8S/c1-27(2,3)39-26(33)31-14-17-12-28-32(18(17)15-31)13-16-10-21(38-6)23-22(11-16)40-29-25(23)30-41(34,35)24-19(36-4)8-7-9-20(24)37-5/h7-12H,13-15H2,1-6H3,(H,29,30).
What are the key properties of tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 169078831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).