(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one

C20H21N3O4S2 — CID 124769982

IUPAC(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one
SMILESC[C@H]1Sc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2NC1=O
InChIInChI=1S/C20H21N3O4S2/c1-12-20(25)21-16-8-15(5-6-18(16)28-12)29(26,27)22-9-13-7-14(11-22)17-3-2-4-19(24)23(17)10-13/h2-6,8,12-14H,7,9-11H2,1H3,(H,21,25)/t12-,13-,14+/m1/s1
InChIKeyMLSPROIJYNGXIG-MCIONIFRSA-N
MW431.54 g/mol
LogP2.09
Rot. Bonds2

About (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one

(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 124769982) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one
PubChem CID124769982
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one
SMILESC[C@H]1Sc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2NC1=O
InChIInChI=1S/C20H21N3O4S2/c1-12-20(25)21-16-8-15(5-6-18(16)28-12)29(26,27)22-9-13-7-14(11-22)17-3-2-4-19(24)23(17)10-13/h2-6,8,12-14H,7,9-11H2,1H3,(H,21,25)/t12-,13-,14+/m1/s1
InChIKeyMLSPROIJYNGXIG-MCIONIFRSA-N
XLogP2.09
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-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

2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
CID 22550195
(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163123091
(1S,9S)-11-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171363361
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
6-methyl-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-1H-pyrimidine-2,4-dione
CID 98202626
(1R,9R)-11-(2-aminophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 146130500
6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
CID 22550164
N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]thiophene-2-carboxamide
CID 4093570
3,5-dimethoxy-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
CID 23991654
4-fluoro-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]benzamide
CID 98335055

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one (CID 124769982) is (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one is C[C@H]1Sc2ccc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2NC1=O.
What is the InChIKey of (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is MLSPROIJYNGXIG-MCIONIFRSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-12-20(25)21-16-8-15(5-6-18(16)28-12)29(26,27)22-9-13-7-14(11-22)17-3-2-4-19(24)23(17)10-13/h2-6,8,12-14H,7,9-11H2,1H3,(H,21,25)/t12-,13-,14+/m1/s1.
What are the key properties of (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one?
(2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 431.54 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 124769982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).