5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one

C11H12N2O4S — CID 110760633

IUPAC5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(S(=O)(=O)N3CCCC3)ccc2o1
InChIInChI=1S/C11H12N2O4S/c14-11-12-9-7-8(3-4-10(9)17-11)18(15,16)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,12,14)
InChIKeyXVXMHOSWYAOKPB-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.91
Rot. Bonds2

About 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one

5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 110760633) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID110760633
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(S(=O)(=O)N3CCCC3)ccc2o1
InChIInChI=1S/C11H12N2O4S/c14-11-12-9-7-8(3-4-10(9)17-11)18(15,16)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,12,14)
InChIKeyXVXMHOSWYAOKPB-UHFFFAOYSA-N
XLogP0.91
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 146024901
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 38466362
5-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122341360
1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618417
5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
CID 99884237
5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one
CID 90621143
6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
6-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3H-1,3-benzoxazol-2-one
CID 56900612
5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122345585
5-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 119100430
5-piperidin-1-yl-3H-1,3-benzoxazol-2-one
CID 23074043
5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122348847

Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one (CID 110760633) is 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(S(=O)(=O)N3CCCC3)ccc2o1.
What is the InChIKey of 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is XVXMHOSWYAOKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-11-12-9-7-8(3-4-10(9)17-11)18(15,16)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,12,14).
What are the key properties of 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one?
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 268.29 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110760633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).