2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide

C28H25F3N2O5S2 — CID 118377776

IUPAC2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(N[C@H](c2ccccc2)[C@H](O)c2ccccc2)c1F
InChIInChI=1S/C28H25F3N2O5S2/c29-21-22(30)28(39(35,36)17-16-18-10-4-1-5-11-18)25(23(31)27(21)40(32,37)38)33-24(19-12-6-2-7-13-19)26(34)20-14-8-3-9-15-20/h1-15,24,26,33-34H,16-17H2,(H2,32,37,38)/t24-,26-/m1/s1
InChIKeyJFMMXYPFFNDKOS-AOYPEHQESA-N
MW590.65 g/mol
LogP4.65
Rot. Bonds10

About 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide

2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide (PubChem CID 118377776) has the molecular formula C28H25F3N2O5S2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide
PubChem CID118377776
Molecular FormulaC28H25F3N2O5S2
Molecular Weight590.65 g/mol
Exact Mass590.12
IUPAC Name2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(N[C@H](c2ccccc2)[C@H](O)c2ccccc2)c1F
InChIInChI=1S/C28H25F3N2O5S2/c29-21-22(30)28(39(35,36)17-16-18-10-4-1-5-11-18)25(23(31)27(21)40(32,37)38)33-24(19-12-6-2-7-13-19)26(34)20-14-8-3-9-15-20/h1-15,24,26,33-34H,16-17H2,(H2,32,37,38)/t24-,26-/m1/s1
InChIKeyJFMMXYPFFNDKOS-AOYPEHQESA-N
XLogP4.65
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.65
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide?
The IUPAC name of 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide (CID 118377776) is 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(N[C@H](c2ccccc2)[C@H](O)c2ccccc2)c1F.
What is the InChIKey of 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide?
The InChIKey is JFMMXYPFFNDKOS-AOYPEHQESA-N. The full InChI is InChI=1S/C28H25F3N2O5S2/c29-21-22(30)28(39(35,36)17-16-18-10-4-1-5-11-18)25(23(31)27(21)40(32,37)38)33-24(19-12-6-2-7-13-19)26(34)20-14-8-3-9-15-20/h1-15,24,26,33-34H,16-17H2,(H2,32,37,38)/t24-,26-/m1/s1.
What are the key properties of 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide?
2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide has a molecular weight of 590.65 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 118377776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).