tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

C26H30N2O5S — CID 67085572

IUPACtert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)c2ccc3c(c2C(=O)OC(C)(C)C)c2c(n3C)CC3CCC2N3)cc1
InChIInChI=1S/C26H30N2O5S/c1-26(2,3)33-25(29)24-21(34(30,31)17-9-7-16(32-5)8-10-17)13-12-19-23(24)22-18-11-6-15(27-18)14-20(22)28(19)4/h7-10,12-13,15,18,27H,6,11,14H2,1-5H3
InChIKeyXCGBOPHPLUNNRL-UHFFFAOYSA-N
MW482.60 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (PubChem CID 67085572) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
PubChem CID67085572
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Nametert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)c2ccc3c(c2C(=O)OC(C)(C)C)c2c(n3C)CC3CCC2N3)cc1
InChIInChI=1S/C26H30N2O5S/c1-26(2,3)33-25(29)24-21(34(30,31)17-9-7-16(32-5)8-10-17)13-12-19-23(24)22-18-11-6-15(27-18)14-20(22)28(19)4/h7-10,12-13,15,18,27H,6,11,14H2,1-5H3
InChIKeyXCGBOPHPLUNNRL-UHFFFAOYSA-N
XLogP4.32
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(3,5-difluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67173587
tert-butyl 9-methyl-5-(3-nitrophenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67085522
tert-butyl 5-(benzenesulfonyl)-9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67173431
9-methyl-5-[(2-methylpropan-2-yl)oxysulfinyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylic acid
CID 67173864
tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67173590
tert-butyl 5-bromo-7-fluoro-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67085400
5-(benzenesulfonyl)-9-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 67173175
5-[(5-chloro-3-pyridinyl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258823
9-methyl-5-[[7-(trifluoromethyl)-1H-indol-5-yl]sulfonyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 72836993
9-methyl-5-[3-(2-methylpropyl)phenyl]sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258844
4-(1H-indol-2-ylsulfonyl)-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
CID 67085773
5-(6-chloroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 72837029

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The IUPAC name of tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (CID 67085572) is tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is COc1ccc(S(=O)(=O)c2ccc3c(c2C(=O)OC(C)(C)C)c2c(n3C)CC3CCC2N3)cc1.
What is the InChIKey of tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
The InChIKey is XCGBOPHPLUNNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-26(2,3)33-25(29)24-21(34(30,31)17-9-7-16(32-5)8-10-17)13-12-19-23(24)22-18-11-6-15(27-18)14-20(22)28(19)4/h7-10,12-13,15,18,27H,6,11,14H2,1-5H3.
What are the key properties of tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?
tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methoxyphenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is sourced from PubChem (CID 67085572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).