3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one

C21H19N3O5S — CID 91815124

IUPAC3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCC(Oc4cccc5cccnc45)C3)cc21
InChIInChI=1S/C21H19N3O5S/c1-23-17-12-16(7-8-18(17)29-21(23)25)30(26,27)24-11-9-15(13-24)28-19-6-2-4-14-5-3-10-22-20(14)19/h2-8,10,12,15H,9,11,13H2,1H3
InChIKeyYVAMXIHRBUHMRD-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.52
Rot. Bonds4

About 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one

3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (PubChem CID 91815124) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
PubChem CID91815124
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCC(Oc4cccc5cccnc45)C3)cc21
InChIInChI=1S/C21H19N3O5S/c1-23-17-12-16(7-8-18(17)29-21(23)25)30(26,27)24-11-9-15(13-24)28-19-6-2-4-14-5-3-10-22-20(14)19/h2-8,10,12,15H,9,11,13H2,1H3
InChIKeyYVAMXIHRBUHMRD-UHFFFAOYSA-N
XLogP2.52
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (CID 91815124) is 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(S(=O)(=O)N3CCC(Oc4cccc5cccnc45)C3)cc21.
What is the InChIKey of 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is YVAMXIHRBUHMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-23-17-12-16(7-8-18(17)29-21(23)25)30(26,27)24-11-9-15(13-24)28-19-6-2-4-14-5-3-10-22-20(14)19/h2-8,10,12,15H,9,11,13H2,1H3.
What are the key properties of 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 425.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 91815124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).