14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate

C27H28N2O8S — CID 15319054

IUPAC14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2c3c(c4ccccc4n3S(=O)(=O)c3ccccc3)[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H28N2O8S/c1-27(2,3)37-26(32)28-21-18-16-13-9-10-14-17(16)29(38(33,34)15-11-7-6-8-12-15)23(18)22(28)20(25(31)36-5)19(21)24(30)35-4/h6-14,19-22H,1-5H3/t19-,20+,21-,22-/m1/s1
InChIKeyACYZKEQBHBANOL-CIAFKFPVSA-N
MW540.59 g/mol
LogP3.80
Rot. Bonds4

About 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate

14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate (PubChem CID 15319054) has the molecular formula C27H28N2O8S and a molecular weight of 540.59 g/mol. Its IUPAC name is 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate.

Molecular Properties

Compound Name14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate
PubChem CID15319054
Molecular FormulaC27H28N2O8S
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC Name14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2c3c(c4ccccc4n3S(=O)(=O)c3ccccc3)[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H28N2O8S/c1-27(2,3)37-26(32)28-21-18-16-13-9-10-14-17(16)29(38(33,34)15-11-7-6-8-12-15)23(18)22(28)20(25(31)36-5)19(21)24(30)35-4/h6-14,19-22H,1-5H3/t19-,20+,21-,22-/m1/s1
InChIKeyACYZKEQBHBANOL-CIAFKFPVSA-N
XLogP3.80
TPSA121.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate with MolForge

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Related Compounds

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tert-butyl 9-(benzenesulfonyl)-1-(1-methoxy-3-methylsulfonyloxy-1-oxopent-4-en-2-yl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11758547
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CID 102479855
tert-butyl N-[1-(benzenesulfonyl)indol-3-yl]sulfonylcarbamate
CID 163284603
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Frequently Asked Questions

What is the IUPAC name of 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate?
The IUPAC name of 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate (CID 15319054) is 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate.
What is the SMILES notation for 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate?
The canonical SMILES for 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2c3c(c4ccccc4n3S(=O)(=O)c3ccccc3)[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate?
The InChIKey is ACYZKEQBHBANOL-CIAFKFPVSA-N. The full InChI is InChI=1S/C27H28N2O8S/c1-27(2,3)37-26(32)28-21-18-16-13-9-10-14-17(16)29(38(33,34)15-11-7-6-8-12-15)23(18)22(28)20(25(31)36-5)19(21)24(30)35-4/h6-14,19-22H,1-5H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate?
14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate has a molecular weight of 540.59 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-O-tert-butyl 12-O,13-O-dimethyl (1S,11R,12S,13R)-9-(benzenesulfonyl)-9,14-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7-tetraene-12,13,14-tricarboxylate is sourced from PubChem (CID 15319054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).