(15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide

C28H32N4O3S — CID 174171559

IUPAC(15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1CC3C(CCCN3C)[C@H](C1)O2
InChIInChI=1S/C28H32N4O3S/c1-17-7-4-8-18(2)27(17)23-16-26-30-28(29-23)31-36(33,34)21-10-5-9-19(13-21)20-14-24-22(25(15-20)35-26)11-6-12-32(24)3/h4-5,7-10,13,16,20,22,24-25H,6,11-12,14-15H2,1-3H3,(H,29,30,31)/t20?,22?,24?,25-/m0/s1
InChIKeyDPEKTMKQKLAWTK-BQRWRSFLSA-N
MW504.66 g/mol
LogP4.91
Rot. Bonds1

About (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide

(15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide (PubChem CID 174171559) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide.

Molecular Properties

Compound Name(15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide
PubChem CID174171559
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name(15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1CC3C(CCCN3C)[C@H](C1)O2
InChIInChI=1S/C28H32N4O3S/c1-17-7-4-8-18(2)27(17)23-16-26-30-28(29-23)31-36(33,34)21-10-5-9-19(13-21)20-14-24-22(25(15-20)35-26)11-6-12-32(24)3/h4-5,7-10,13,16,20,22,24-25H,6,11-12,14-15H2,1-3H3,(H,29,30,31)/t20?,22?,24?,25-/m0/s1
InChIKeyDPEKTMKQKLAWTK-BQRWRSFLSA-N
XLogP4.91
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide?
The IUPAC name of (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide (CID 174171559) is (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide.
What is the SMILES notation for (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide?
The canonical SMILES for (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C1CC3C(CCCN3C)[C@H](C1)O2.
What is the InChIKey of (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide?
The InChIKey is DPEKTMKQKLAWTK-BQRWRSFLSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-17-7-4-8-18(2)27(17)23-16-26-30-28(29-23)31-36(33,34)21-10-5-9-19(13-21)20-14-24-22(25(15-20)35-26)11-6-12-32(24)3/h4-5,7-10,13,16,20,22,24-25H,6,11-12,14-15H2,1-3H3,(H,29,30,31)/t20?,22?,24?,25-/m0/s1.
What are the key properties of (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide?
(15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide has a molecular weight of 504.66 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-11-(2,6-dimethylphenyl)-20-methyl-14-oxa-7λ6-thia-8,10,20,24-tetrazapentacyclo[13.7.1.12,6.19,13.016,21]pentacosa-2(25),3,5,9,11,13(24)-hexaene 7,7-dioxide is sourced from PubChem (CID 174171559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).