17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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

C35H40N4O3S — CID 174169279

IUPAC17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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(Cc3ccccc3)CC(O2)C1CC(C)C
InChIInChI=1S/C35H40N4O3S/c1-23(2)18-30-29-16-17-39(21-26-12-6-5-7-13-26)22-32(30)42-33-20-31(34-24(3)10-8-11-25(34)4)36-35(37-33)38-43(40,41)28-15-9-14-27(29)19-28/h5-15,19-20,23,29-30,32H,16-18,21-22H2,1-4H3,(H,36,37,38)
InChIKeyNYTFFEVAPKENAV-UHFFFAOYSA-N
MW596.80 g/mol
LogP6.97
Rot. Bonds5

About 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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

17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 174169279) has the molecular formula C35H40N4O3S and a molecular weight of 596.80 g/mol. Its IUPAC name is 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 Name17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 CID174169279
Molecular FormulaC35H40N4O3S
Molecular Weight596.80 g/mol
Exact Mass596.28
IUPAC Name17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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(Cc3ccccc3)CC(O2)C1CC(C)C
InChIInChI=1S/C35H40N4O3S/c1-23(2)18-30-29-16-17-39(21-26-12-6-5-7-13-26)22-32(30)42-33-20-31(34-24(3)10-8-11-25(34)4)36-35(37-33)38-43(40,41)28-15-9-14-27(29)19-28/h5-15,19-20,23,29-30,32H,16-18,21-22H2,1-4H3,(H,36,37,38)
InChIKeyNYTFFEVAPKENAV-UHFFFAOYSA-N
XLogP6.97
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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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Related Compounds

(15S,20S)-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-17-spiro[3.4]octan-2-yl-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 174169191
(15S,16R)-11-(2,6-dimethylphenyl)-17-methyl-16-(2-methylpropyl)-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 174171660
(10R)-10,12-dibenzyl-6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163244938
(10S)-10-benzyl-6-(2,6-dimethylphenyl)-12-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465373
(15S)-17-(3,3-dimethylbutyl)-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 174168352
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(3-phenylmethoxycyclobutyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416154
(11S)-12-[1-(1-benzylpiperidin-4-yl)pyrazol-4-yl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170412523
(15S,19R)-11-(2,6-dimethylphenyl)-19-(2-methylpropyl)-17-spiro[3.5]nonan-2-yl-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 174170119
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170413165
9-benzyl-13-(2,6-dimethylphenyl)-17,17-dioxo-6-propan-2-yl-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 163246632
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-phenyl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465288

Frequently Asked Questions

What is the IUPAC name of 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 174169279) is 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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(Cc3ccccc3)CC(O2)C1CC(C)C.
What is the InChIKey of 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 NYTFFEVAPKENAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3S/c1-23(2)18-30-29-16-17-39(21-26-12-6-5-7-13-26)22-32(30)42-33-20-31(34-24(3)10-8-11-25(34)4)36-35(37-33)38-43(40,41)28-15-9-14-27(29)19-28/h5-15,19-20,23,29-30,32H,16-18,21-22H2,1-4H3,(H,36,37,38).
What are the key properties of 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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?
17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 596.80 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-benzyl-11-(2,6-dimethylphenyl)-20-(2-methylpropyl)-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 174169279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).