4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide

C13H19NO5S2 — CID 167791329

IUPAC4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCS(=O)(=O)C3CCCCC32)o1
InChIInChI=1S/C13H19NO5S2/c1-10-6-7-13(19-10)21(17,18)14-8-9-20(15,16)12-5-3-2-4-11(12)14/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyUJGSSXKEAJGNGB-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.32
Rot. Bonds2

About 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide

4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide (PubChem CID 167791329) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide.

Molecular Properties

Compound Name4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide
PubChem CID167791329
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCS(=O)(=O)C3CCCCC32)o1
InChIInChI=1S/C13H19NO5S2/c1-10-6-7-13(19-10)21(17,18)14-8-9-20(15,16)12-5-3-2-4-11(12)14/h6-7,11-12H,2-5,8-9H2,1H3
InChIKeyUJGSSXKEAJGNGB-UHFFFAOYSA-N
XLogP1.32
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide 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-cyclopropylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide
CID 127442065
[(2S)-1-(5-methylfuran-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 97256522
(3,5-dimethylfuran-2-yl)-(1,1-dioxo-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]thiazin-4-yl)methanone
CID 128652669
1-(2-chloro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine 4,4-dioxide
CID 128776261
(2S)-2-(5-methylfuran-2-yl)-1-methylsulfonylpyrrolidine
CID 95770649
3-cyclopropyl-2-(5-methylfuran-2-yl)sulfonyl-7-oxa-2-azaspiro[3.5]nonane
CID 138993694
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
5-methyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 95770643
1-methyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonylpyrazole
CID 95770651
5-(2-methylpyrrolidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 54882569
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
[5-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
CID 104692778

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide?
The IUPAC name of 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide (CID 167791329) is 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide.
What is the SMILES notation for 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide?
The canonical SMILES for 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide is Cc1ccc(S(=O)(=O)N2CCS(=O)(=O)C3CCCCC32)o1.
What is the InChIKey of 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide?
The InChIKey is UJGSSXKEAJGNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-10-6-7-13(19-10)21(17,18)14-8-9-20(15,16)12-5-3-2-4-11(12)14/h6-7,11-12H,2-5,8-9H2,1H3.
What are the key properties of 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide?
4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide has a molecular weight of 333.43 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylfuran-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine 1,1-dioxide is sourced from PubChem (CID 167791329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).