6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C16H16N4O5S — CID 126923225

IUPAC6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCCC3Cn3ncccc3=O)cc2o1
InChIInChI=1S/C16H16N4O5S/c21-15-4-1-7-17-19(15)10-11-3-2-8-20(11)26(23,24)12-5-6-13-14(9-12)25-16(22)18-13/h1,4-7,9,11H,2-3,8,10H2,(H,18,22)
InChIKeyCTHNVNGRWUUGGS-UHFFFAOYSA-N
MW376.39 g/mol
LogP0.53
Rot. Bonds4

About 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 126923225) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID126923225
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCCC3Cn3ncccc3=O)cc2o1
InChIInChI=1S/C16H16N4O5S/c21-15-4-1-7-17-19(15)10-11-3-2-8-20(11)26(23,24)12-5-6-13-14(9-12)25-16(22)18-13/h1,4-7,9,11H,2-3,8,10H2,(H,18,22)
InChIKeyCTHNVNGRWUUGGS-UHFFFAOYSA-N
XLogP0.53
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[(2-methyl-1,3-oxazinan-3-yl)sulfonyl]-3H-1,3-benzoxazol-2-one
CID 110739902
6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110285970
6-[2-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 126949409
6-(3-oxo-2-phenylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110644647
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 4889482
2-[(1-pyridin-4-ylpyrrolidin-2-yl)methyl]pyridazin-3-one
CID 126923152
2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925695
6-(2-benzylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 172896135
5-(2-ethylpyrrolidin-1-yl)sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110604707
6-tert-butyl-2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923899
6-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonylchromen-2-one
CID 171915312

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 126923225) is 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCCC3Cn3ncccc3=O)cc2o1.
What is the InChIKey of 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is CTHNVNGRWUUGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c21-15-4-1-7-17-19(15)10-11-3-2-8-20(11)26(23,24)12-5-6-13-14(9-12)25-16(22)18-13/h1,4-7,9,11H,2-3,8,10H2,(H,18,22).
What are the key properties of 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 376.39 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 126923225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).