[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate

C63H48F6N6O15S3 — CID 90857301

IUPAC[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate
SMILESC/C(=N/OS(=O)(=O)c1ccc2ccccc2c1)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)c4ccc5ccccc5c4)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)c4ccc5ccccc5c4)C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C63H48F6N6O15S3/c1-41(70-88-91(79,80)54-29-20-43-8-2-5-11-48(43)38-54)42-14-23-51(24-15-42)85-35-32-73-59(76)74(33-36-86-52-25-16-46(17-26-52)57(62(64,65)66)71-89-92(81,82)55-30-21-44-9-3-6-12-49(44)39-55)61(78)75(60(73)77)34-37-87-53-27-18-47(19-28-53)58(63(67,68)69)72-90-93(83,84)56-31-22-45-10-4-7-13-50(45)40-56/h2-31,38-40H,32-37H2,1H3/b70-41-,71-57+,72-58+
InChIKeyXNASNWXXPSENFN-NVUODSDPSA-N
MW1339.29 g/mol
LogP10.34
Rot. Bonds24

About [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate

[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate (PubChem CID 90857301) has the molecular formula C63H48F6N6O15S3 and a molecular weight of 1339.29 g/mol. Its IUPAC name is [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate
PubChem CID90857301
Molecular FormulaC63H48F6N6O15S3
Molecular Weight1339.29 g/mol
Exact Mass1338.22
IUPAC Name[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate
SMILESC/C(=N/OS(=O)(=O)c1ccc2ccccc2c1)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)c4ccc5ccccc5c4)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)c4ccc5ccccc5c4)C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C63H48F6N6O15S3/c1-41(70-88-91(79,80)54-29-20-43-8-2-5-11-48(43)38-54)42-14-23-51(24-15-42)85-35-32-73-59(76)74(33-36-86-52-25-16-46(17-26-52)57(62(64,65)66)71-89-92(81,82)55-30-21-44-9-3-6-12-49(44)39-55)61(78)75(60(73)77)34-37-87-53-27-18-47(19-28-53)58(63(67,68)69)72-90-93(83,84)56-31-22-45-10-4-7-13-50(45)40-56/h2-31,38-40H,32-37H2,1H3/b70-41-,71-57+,72-58+
InChIKeyXNASNWXXPSENFN-NVUODSDPSA-N
XLogP10.34
TPSA260.88 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.29
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate?
The IUPAC name of [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate (CID 90857301) is [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate.
What is the SMILES notation for [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate?
The canonical SMILES for [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate is C/C(=N/OS(=O)(=O)c1ccc2ccccc2c1)c1ccc(OCCn2c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)c4ccc5ccccc5c4)C(F)(F)F)cc3)c(=O)n(CCOc3ccc(/C(=N\OS(=O)(=O)c4ccc5ccccc5c4)C(F)(F)F)cc3)c2=O)cc1.
What is the InChIKey of [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate?
The InChIKey is XNASNWXXPSENFN-NVUODSDPSA-N. The full InChI is InChI=1S/C63H48F6N6O15S3/c1-41(70-88-91(79,80)54-29-20-43-8-2-5-11-48(43)38-54)42-14-23-51(24-15-42)85-35-32-73-59(76)74(33-36-86-52-25-16-46(17-26-52)57(62(64,65)66)71-89-92(81,82)55-30-21-44-9-3-6-12-49(44)39-55)61(78)75(60(73)77)34-37-87-53-27-18-47(19-28-53)58(63(67,68)69)72-90-93(83,84)56-31-22-45-10-4-7-13-50(45)40-56/h2-31,38-40H,32-37H2,1H3/b70-41-,71-57+,72-58+.
What are the key properties of [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate?
[(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate has a molecular weight of 1339.29 g/mol, XLogP of 10.34, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-[2-[3,5-bis[2-[4-[(E)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]phenyl]ethylideneamino] naphthalene-2-sulfonate is sourced from PubChem (CID 90857301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).