tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate

C21H26N2O5S — CID 91491542

IUPACtert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate
SMILESCC(C)(C)OC(=O)CCC(C=CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)28-19(24)12-10-16(13-14-29(4,26)27)22-20(25)18-11-9-15-7-5-6-8-17(15)23-18/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,25)
InChIKeyLHZCZMJOOCTWEW-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.01
Rot. Bonds7

About tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate

tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate (PubChem CID 91491542) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate.

Molecular Properties

Compound Nametert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate
PubChem CID91491542
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nametert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate
SMILESCC(C)(C)OC(=O)CCC(C=CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)28-19(24)12-10-16(13-14-29(4,26)27)22-20(25)18-11-9-15-7-5-6-8-17(15)23-18/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,25)
InChIKeyLHZCZMJOOCTWEW-UHFFFAOYSA-N
XLogP3.01
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate?
The IUPAC name of tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate (CID 91491542) is tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate.
What is the SMILES notation for tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate?
The canonical SMILES for tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate is CC(C)(C)OC(=O)CCC(C=CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate?
The InChIKey is LHZCZMJOOCTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(2,3)28-19(24)12-10-16(13-14-29(4,26)27)22-20(25)18-11-9-15-7-5-6-8-17(15)23-18/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate?
tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate has a molecular weight of 418.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methylsulfonyl-4-(quinoline-2-carbonylamino)hex-5-enoate is sourced from PubChem (CID 91491542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).