6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one

C12H14N2O4S — CID 4916037

IUPAC6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCCC3)cc2N1
InChIInChI=1S/C12H14N2O4S/c15-12-8-18-11-4-3-9(7-10(11)13-12)19(16,17)14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,13,15)
InChIKeySPTCQXYPKJALBK-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.80
Rot. Bonds2

About 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one

6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 4916037) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID4916037
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCCC3)cc2N1
InChIInChI=1S/C12H14N2O4S/c15-12-8-18-11-4-3-9(7-10(11)13-12)19(16,17)14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,13,15)
InChIKeySPTCQXYPKJALBK-UHFFFAOYSA-N
XLogP0.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one (CID 4916037) is 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCCC3)cc2N1.
What is the InChIKey of 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is SPTCQXYPKJALBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-12-8-18-11-4-3-9(7-10(11)13-12)19(16,17)14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,13,15).
What are the key properties of 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one?
6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 282.32 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 4916037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).