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

C30H30N2O4S — CID 67173431

IUPACtert-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
SMILESCC(C)(C)OC(=O)c1c(S(=O)(=O)c2ccccc2)ccc2c1c1c(n2-c2ccccc2)CC2CCC1N2
InChIInChI=1S/C30H30N2O4S/c1-30(2,3)36-29(33)28-25(37(34,35)21-12-8-5-9-13-21)17-16-23-27(28)26-22-15-14-19(31-22)18-24(26)32(23)20-10-6-4-7-11-20/h4-13,16-17,19,22,31H,14-15,18H2,1-3H3
InChIKeyQCIMUWMHHICVOA-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.77
Rot. Bonds4

About 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

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 (PubChem CID 67173431) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67173431
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)c1c(S(=O)(=O)c2ccccc2)ccc2c1c1c(n2-c2ccccc2)CC2CCC1N2
InChIInChI=1S/C30H30N2O4S/c1-30(2,3)36-29(33)28-25(37(34,35)21-12-8-5-9-13-21)17-16-23-27(28)26-22-15-14-19(31-22)18-24(26)32(23)20-10-6-4-7-11-20/h4-13,16-17,19,22,31H,14-15,18H2,1-3H3
InChIKeyQCIMUWMHHICVOA-UHFFFAOYSA-N
XLogP5.77
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(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 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67085367
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
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-bromo-9-methyl-7-phenylmethoxy-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
CID 67085886
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-(benzenesulfonyl)-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 58258836
5-(benzenesulfonyl)-9-methyl-7-(trifluoromethoxy)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 72837020
5-[3-(difluoromethoxy)phenyl]sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene;hydrochloride
CID 52913219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)c1c(S(=O)(=O)c2ccccc2)ccc2c1c1c(n2-c2ccccc2)CC2CCC1N2.
What is the InChIKey of 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?
The InChIKey is QCIMUWMHHICVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-30(2,3)36-29(33)28-25(37(34,35)21-12-8-5-9-13-21)17-16-23-27(28)26-22-15-14-19(31-22)18-24(26)32(23)20-10-6-4-7-11-20/h4-13,16-17,19,22,31H,14-15,18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 514.65 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67173431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).