tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate

C31H33N3O8S — CID 169078838

IUPACtert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cccc(C4=CCN(C(=O)OC(C)(C)C)C4)c3)cc(OC)c12
InChIInChI=1S/C31H33N3O8S/c1-31(2,3)41-30(35)34-14-13-21(18-34)19-9-7-10-20(15-19)22-16-25(40-6)27-26(17-22)42-32-29(27)33-43(36,37)28-23(38-4)11-8-12-24(28)39-5/h7-13,15-17H,14,18H2,1-6H3,(H,32,33)
InChIKeyAHAXIYJHGYTDAF-UHFFFAOYSA-N
MW607.69 g/mol
LogP5.96
Rot. Bonds8

About tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 169078838) has the molecular formula C31H33N3O8S and a molecular weight of 607.69 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID169078838
Molecular FormulaC31H33N3O8S
Molecular Weight607.69 g/mol
Exact Mass607.20
IUPAC Nametert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cccc(C4=CCN(C(=O)OC(C)(C)C)C4)c3)cc(OC)c12
InChIInChI=1S/C31H33N3O8S/c1-31(2,3)41-30(35)34-14-13-21(18-34)19-9-7-10-20(15-19)22-16-25(40-6)27-26(17-22)42-32-29(27)33-43(36,37)28-23(38-4)11-8-12-24(28)39-5/h7-13,15-17H,14,18H2,1-6H3,(H,32,33)
InChIKeyAHAXIYJHGYTDAF-UHFFFAOYSA-N
XLogP5.96
TPSA129.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
2,6-dimethoxy-N-[4-methoxy-6-[3-(1-prop-2-enoylpyrrolidin-3-yl)phenyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 169079146
2,6-dimethoxy-N-[4-methoxy-6-(2-methoxyphenyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 146288981
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
N-[6-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155654745
tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
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
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
2,6-dimethoxy-N-(4-methyl-5-phenyl-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-9-yl)benzenesulfonamide
CID 170064864
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 169078838) is tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cccc(C4=CCN(C(=O)OC(C)(C)C)C4)c3)cc(OC)c12.
What is the InChIKey of tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is AHAXIYJHGYTDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O8S/c1-31(2,3)41-30(35)34-14-13-21(18-34)19-9-7-10-20(15-19)22-16-25(40-6)27-26(17-22)42-32-29(27)33-43(36,37)28-23(38-4)11-8-12-24(28)39-5/h7-13,15-17H,14,18H2,1-6H3,(H,32,33).
What are the key properties of tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 607.69 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-[(2,6-dimethoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 169078838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).