3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate

C27H28FN3O9S3 — CID 156506642

IUPAC3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCS(=O)(=O)N1CC=C(c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C27H28FN3O9S3/c1-41(33,34)40-12-5-13-42(35,36)30-11-10-22(16-30)20-8-9-21-15-24(39-18-19-6-3-2-4-7-19)27(26(28)23(21)14-20)31-17-25(32)29-43(31,37)38/h2-4,6-10,14-15H,5,11-13,16-18H2,1H3,(H,29,32)
InChIKeyGJVIGVZLFCMVQR-UHFFFAOYSA-N
MW653.73 g/mol
LogP2.13
Rot. Bonds11

About 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate

3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate (PubChem CID 156506642) has the molecular formula C27H28FN3O9S3 and a molecular weight of 653.73 g/mol. Its IUPAC name is 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate
PubChem CID156506642
Molecular FormulaC27H28FN3O9S3
Molecular Weight653.73 g/mol
Exact Mass653.10
IUPAC Name3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCS(=O)(=O)N1CC=C(c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C27H28FN3O9S3/c1-41(33,34)40-12-5-13-42(35,36)30-11-10-22(16-30)20-8-9-21-15-24(39-18-19-6-3-2-4-7-19)27(26(28)23(21)14-20)31-17-25(32)29-43(31,37)38/h2-4,6-10,14-15H,5,11-13,16-18H2,1H3,(H,29,32)
InChIKeyGJVIGVZLFCMVQR-UHFFFAOYSA-N
XLogP2.13
TPSA156.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.73
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate?
The IUPAC name of 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate (CID 156506642) is 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate.
What is the SMILES notation for 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate?
The canonical SMILES for 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate is CS(=O)(=O)OCCCS(=O)(=O)N1CC=C(c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1.
What is the InChIKey of 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate?
The InChIKey is GJVIGVZLFCMVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O9S3/c1-41(33,34)40-12-5-13-42(35,36)30-11-10-22(16-30)20-8-9-21-15-24(39-18-19-6-3-2-4-7-19)27(26(28)23(21)14-20)31-17-25(32)29-43(31,37)38/h2-4,6-10,14-15H,5,11-13,16-18H2,1H3,(H,29,32).
What are the key properties of 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate?
3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate has a molecular weight of 653.73 g/mol, XLogP of 2.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate is sourced from PubChem (CID 156506642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).