3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one

C20H19N5O4S — CID 163339929

IUPAC3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(n4cnnc4-c4ccccc4)C3)ccc21
InChIInChI=1S/C20H19N5O4S/c1-23-17-8-7-16(11-18(17)29-20(23)26)30(27,28)24-10-9-15(12-24)25-13-21-22-19(25)14-5-3-2-4-6-14/h2-8,11,13,15H,9-10,12H2,1H3
InChIKeyYIYCGHMHJXWFDW-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.03
Rot. Bonds4

About 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one

3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 163339929) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID163339929
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(n4cnnc4-c4ccccc4)C3)ccc21
InChIInChI=1S/C20H19N5O4S/c1-23-17-8-7-16(11-18(17)29-20(23)26)30(27,28)24-10-9-15(12-24)25-13-21-22-19(25)14-5-3-2-4-6-14/h2-8,11,13,15H,9-10,12H2,1H3
InChIKeyYIYCGHMHJXWFDW-UHFFFAOYSA-N
XLogP2.03
TPSA103.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 163339929) is 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(n4cnnc4-c4ccccc4)C3)ccc21.
What is the InChIKey of 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is YIYCGHMHJXWFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-23-17-8-7-16(11-18(17)29-20(23)26)30(27,28)24-10-9-15(12-24)25-13-21-22-19(25)14-5-3-2-4-6-14/h2-8,11,13,15H,9-10,12H2,1H3.
What are the key properties of 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 425.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-(3-phenyl-1,2,4-triazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 163339929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).