1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

C21H21F3N2O4S2 — CID 2518059

IUPAC1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C21H21F3N2O4S2/c1-13(2)10-17(20(27)30-12-19-25-16-8-3-4-9-18(16)31-19)26-32(28,29)15-7-5-6-14(11-15)21(22,23)24/h3-9,11,13,17,26H,10,12H2,1-2H3/t17-/m0/s1
InChIKeyOFNOVLGCPKYVCK-KRWDZBQOSA-N
MW486.54 g/mol
LogP4.75
Rot. Bonds8

About 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (PubChem CID 2518059) has the molecular formula C21H21F3N2O4S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
PubChem CID2518059
Molecular FormulaC21H21F3N2O4S2
Molecular Weight486.54 g/mol
Exact Mass486.09
IUPAC Name1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C21H21F3N2O4S2/c1-13(2)10-17(20(27)30-12-19-25-16-8-3-4-9-18(16)31-19)26-32(28,29)15-7-5-6-14(11-15)21(22,23)24/h3-9,11,13,17,26H,10,12H2,1-2H3/t17-/m0/s1
InChIKeyOFNOVLGCPKYVCK-KRWDZBQOSA-N
XLogP4.75
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (CID 2518059) is 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is CC(C)C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The InChIKey is OFNOVLGCPKYVCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F3N2O4S2/c1-13(2)10-17(20(27)30-12-19-25-16-8-3-4-9-18(16)31-19)26-32(28,29)15-7-5-6-14(11-15)21(22,23)24/h3-9,11,13,17,26H,10,12H2,1-2H3/t17-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate has a molecular weight of 486.54 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (2S)-4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 2518059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).