(15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide

C30H36N4O3S — CID 174168486

IUPAC(15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1CCN(C3CCCCC3)C[C@H](C1)O2
InChIInChI=1S/C30H36N4O3S/c1-20-8-6-9-21(2)29(20)27-18-28-32-30(31-27)33-38(35,36)26-13-7-10-22(17-26)23-14-15-34(19-25(16-23)37-28)24-11-4-3-5-12-24/h6-10,13,17-18,23-25H,3-5,11-12,14-16,19H2,1-2H3,(H,31,32,33)/t23?,25-/m0/s1
InChIKeyNUYBCJNATKRVFO-YNMFNDETSA-N
MW532.71 g/mol
LogP5.83
Rot. Bonds2

About (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide

(15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide (PubChem CID 174168486) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide.

Molecular Properties

Compound Name(15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
PubChem CID174168486
Molecular FormulaC30H36N4O3S
Molecular Weight532.71 g/mol
Exact Mass532.25
IUPAC Name(15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1CCN(C3CCCCC3)C[C@H](C1)O2
InChIInChI=1S/C30H36N4O3S/c1-20-8-6-9-21(2)29(20)27-18-28-32-30(31-27)33-38(35,36)26-13-7-10-22(17-26)23-14-15-34(19-25(16-23)37-28)24-11-4-3-5-12-24/h6-10,13,17-18,23-25H,3-5,11-12,14-16,19H2,1-2H3,(H,31,32,33)/t23?,25-/m0/s1
InChIKeyNUYBCJNATKRVFO-YNMFNDETSA-N
XLogP5.83
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide?
The IUPAC name of (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide (CID 174168486) is (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide.
What is the SMILES notation for (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide?
The canonical SMILES for (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1CCN(C3CCCCC3)C[C@H](C1)O2.
What is the InChIKey of (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide?
The InChIKey is NUYBCJNATKRVFO-YNMFNDETSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-20-8-6-9-21(2)29(20)27-18-28-32-30(31-27)33-38(35,36)26-13-7-10-22(17-26)23-14-15-34(19-25(16-23)37-28)24-11-4-3-5-12-24/h6-10,13,17-18,23-25H,3-5,11-12,14-16,19H2,1-2H3,(H,31,32,33)/t23?,25-/m0/s1.
What are the key properties of (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide?
(15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide has a molecular weight of 532.71 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-17-cyclohexyl-11-(2,6-dimethylphenyl)-14-oxa-7λ6-thia-8,10,17,21-tetrazatetracyclo[13.4.1.12,6.19,13]docosa-2(22),3,5,9,11,13(21)-hexaene 7,7-dioxide is sourced from PubChem (CID 174168486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).