(2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C21H16ClF3N2O5S2 — CID 59477319

IUPAC(2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc(C(F)(F)F)c(Cl)s3)cc12)C(=O)O
InChIInChI=1S/C21H16ClF3N2O5S2/c1-9(2)16(20(28)29)27-34(30,31)11-4-5-12-13-7-10(3-6-14(13)32-15(12)8-11)19-26-17(18(22)33-19)21(23,24)25/h3-9,16,27H,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyMFPGSWVSKFTKST-INIZCTEOSA-N
MW532.95 g/mol
LogP5.77
Rot. Bonds6

About (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59477319) has the molecular formula C21H16ClF3N2O5S2 and a molecular weight of 532.95 g/mol. Its IUPAC name is (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID59477319
Molecular FormulaC21H16ClF3N2O5S2
Molecular Weight532.95 g/mol
Exact Mass532.01
IUPAC Name(2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc(C(F)(F)F)c(Cl)s3)cc12)C(=O)O
InChIInChI=1S/C21H16ClF3N2O5S2/c1-9(2)16(20(28)29)27-34(30,31)11-4-5-12-13-7-10(3-6-14(13)32-15(12)8-11)19-26-17(18(22)33-19)21(23,24)25/h3-9,16,27H,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyMFPGSWVSKFTKST-INIZCTEOSA-N
XLogP5.77
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 59477319) is (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc(C(F)(F)F)c(Cl)s3)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is MFPGSWVSKFTKST-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16ClF3N2O5S2/c1-9(2)16(20(28)29)27-34(30,31)11-4-5-12-13-7-10(3-6-14(13)32-15(12)8-11)19-26-17(18(22)33-19)21(23,24)25/h3-9,16,27H,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 532.95 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59477319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).