2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide

C27H31F3N4O10S3 — CID 154659165

IUPAC2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide
SMILESCN(CCO)S(=O)(=O)c1cc(NC(=O)C(F)(F)F)c2ccc3c(S(=O)(=O)N(C)CCO)cc(S(=O)(=O)N(C)CCO)c4ccc1c2c34
InChIInChI=1S/C27H31F3N4O10S3/c1-32(8-11-35)45(39,40)21-14-20(31-26(38)27(28,29)30)16-4-5-18-22(46(41,42)33(2)9-12-36)15-23(47(43,44)34(3)10-13-37)19-7-6-17(21)24(16)25(18)19/h4-7,14-15,35-37H,8-13H2,1-3H3,(H,31,38)
InChIKeyGHARBIDZJIDTIL-UHFFFAOYSA-N
MW724.76 g/mol
LogP0.92
Rot. Bonds13

About 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide

2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide (PubChem CID 154659165) has the molecular formula C27H31F3N4O10S3 and a molecular weight of 724.76 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide
PubChem CID154659165
Molecular FormulaC27H31F3N4O10S3
Molecular Weight724.76 g/mol
Exact Mass724.12
IUPAC Name2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide
SMILESCN(CCO)S(=O)(=O)c1cc(NC(=O)C(F)(F)F)c2ccc3c(S(=O)(=O)N(C)CCO)cc(S(=O)(=O)N(C)CCO)c4ccc1c2c34
InChIInChI=1S/C27H31F3N4O10S3/c1-32(8-11-35)45(39,40)21-14-20(31-26(38)27(28,29)30)16-4-5-18-22(46(41,42)33(2)9-12-36)15-23(47(43,44)34(3)10-13-37)19-7-6-17(21)24(16)25(18)19/h4-7,14-15,35-37H,8-13H2,1-3H3,(H,31,38)
InChIKeyGHARBIDZJIDTIL-UHFFFAOYSA-N
XLogP0.92
TPSA201.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.76
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide (CID 154659165) is 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide is CN(CCO)S(=O)(=O)c1cc(NC(=O)C(F)(F)F)c2ccc3c(S(=O)(=O)N(C)CCO)cc(S(=O)(=O)N(C)CCO)c4ccc1c2c34.
What is the InChIKey of 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide?
The InChIKey is GHARBIDZJIDTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O10S3/c1-32(8-11-35)45(39,40)21-14-20(31-26(38)27(28,29)30)16-4-5-18-22(46(41,42)33(2)9-12-36)15-23(47(43,44)34(3)10-13-37)19-7-6-17(21)24(16)25(18)19/h4-7,14-15,35-37H,8-13H2,1-3H3,(H,31,38).
What are the key properties of 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide?
2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide has a molecular weight of 724.76 g/mol, XLogP of 0.92, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3,6,8-tris[2-hydroxyethyl(methyl)sulfamoyl]pyren-1-yl]acetamide is sourced from PubChem (CID 154659165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).