4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene

C30H24N2O6S3 — CID 177414771

IUPAC4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
SMILESCOc1cccc(-c2cc3c(s2)-c2sc(-c4cccc(OC)c4)cc2CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C3)c1
InChIInChI=1S/C30H24N2O6S3/c1-37-23-9-5-7-19(13-23)26-15-21-17-31(41(35,36)28-12-4-3-11-25(28)32(33)34)18-22-16-27(40-30(22)29(21)39-26)20-8-6-10-24(14-20)38-2/h3-16H,17-18H2,1-2H3
InChIKeyLISZCQCOURSEQH-UHFFFAOYSA-N
MW604.73 g/mol
LogP7.44
Rot. Bonds7

About 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene

4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene (PubChem CID 177414771) has the molecular formula C30H24N2O6S3 and a molecular weight of 604.73 g/mol. Its IUPAC name is 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene.

Molecular Properties

Compound Name4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
PubChem CID177414771
Molecular FormulaC30H24N2O6S3
Molecular Weight604.73 g/mol
Exact Mass604.08
IUPAC Name4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
SMILESCOc1cccc(-c2cc3c(s2)-c2sc(-c4cccc(OC)c4)cc2CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C3)c1
InChIInChI=1S/C30H24N2O6S3/c1-37-23-9-5-7-19(13-23)26-15-21-17-31(41(35,36)28-12-4-3-11-25(28)32(33)34)18-22-16-27(40-30(22)29(21)39-26)20-8-6-10-24(14-20)38-2/h3-16H,17-18H2,1-2H3
InChIKeyLISZCQCOURSEQH-UHFFFAOYSA-N
XLogP7.44
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene?
The IUPAC name of 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene (CID 177414771) is 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene.
What is the SMILES notation for 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene?
The canonical SMILES for 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene is COc1cccc(-c2cc3c(s2)-c2sc(-c4cccc(OC)c4)cc2CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C3)c1.
What is the InChIKey of 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene?
The InChIKey is LISZCQCOURSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O6S3/c1-37-23-9-5-7-19(13-23)26-15-21-17-31(41(35,36)28-12-4-3-11-25(28)32(33)34)18-22-16-27(40-30(22)29(21)39-26)20-8-6-10-24(14-20)38-2/h3-16H,17-18H2,1-2H3.
What are the key properties of 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene?
4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene has a molecular weight of 604.73 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis(3-methoxyphenyl)-8-(2-nitrophenyl)sulfonyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene is sourced from PubChem (CID 177414771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).