6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C17H18N2O5S2 — CID 129326092

IUPAC6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3C[C@H](CO)[C@H](c4ccsc4)C3)cc2N1
InChIInChI=1S/C17H18N2O5S2/c20-8-12-6-19(7-14(12)11-3-4-25-10-11)26(22,23)13-1-2-16-15(5-13)18-17(21)9-24-16/h1-5,10,12,14,20H,6-9H2,(H,18,21)/t12-,14+/m1/s1
InChIKeyGNUHKRBIRIIYOG-OCCSQVGLSA-N
MW394.47 g/mol
LogP1.48
Rot. Bonds4

About 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 129326092) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID129326092
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3C[C@H](CO)[C@H](c4ccsc4)C3)cc2N1
InChIInChI=1S/C17H18N2O5S2/c20-8-12-6-19(7-14(12)11-3-4-25-10-11)26(22,23)13-1-2-16-15(5-13)18-17(21)9-24-16/h1-5,10,12,14,20H,6-9H2,(H,18,21)/t12-,14+/m1/s1
InChIKeyGNUHKRBIRIIYOG-OCCSQVGLSA-N
XLogP1.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide
CID 129472794
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430131
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
6-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53068465
methyl (3aS,6aS)-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 164696186
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92870844

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 129326092) is 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3C[C@H](CO)[C@H](c4ccsc4)C3)cc2N1.
What is the InChIKey of 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is GNUHKRBIRIIYOG-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c20-8-12-6-19(7-14(12)11-3-4-25-10-11)26(22,23)13-1-2-16-15(5-13)18-17(21)9-24-16/h1-5,10,12,14,20H,6-9H2,(H,18,21)/t12-,14+/m1/s1.
What are the key properties of 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 394.47 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 129326092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).