4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

C28H43Cl2N7O13S8 — CID 87968299

About 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (PubChem CID 87968299) has the molecular formula C28H43Cl2N7O13S8 and a molecular weight of 1013.13 g/mol. Its IUPAC name is 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

Molecular Properties

• Compound Name: 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• PubChem CID: 87968299
• Molecular Formula: C28H43Cl2N7O13S8
• Molecular Weight: 1013.13 g/mol
• Exact Mass: 1011.01
• IUPAC Name: 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• SMILES: CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
• InChI: InChI=1S/C12H21N3O5S3.C10H16N2O4S3.C6H6Cl2N2O4S2/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17;1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17);5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1-2H,(H2,9,11,12)(H2,10,13,14)/t10-;6-,8-;/m00./s1
• InChIKey: DDMMGXLYWIKKEA-AXWGKRAESA-N
• XLogP: 0.99
• TPSA: 345.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.13
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The IUPAC name of 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide (CID 87968299) is 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide.

What is the SMILES notation for 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The canonical SMILES for 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1.

What is the InChIKey of 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

The InChIKey is DDMMGXLYWIKKEA-AXWGKRAESA-N. The full InChI is InChI=1S/C12H21N3O5S3.C10H16N2O4S3.C6H6Cl2N2O4S2/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17;1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17);5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1-2H,(H2,9,11,12)(H2,10,13,14)/t10-;6-,8-;/m00./s1.

What are the key properties of 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide?

4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide has a molecular weight of 1013.13 g/mol, XLogP of 0.99, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichlorobenzene-1,3-disulfonamide;(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide is sourced from PubChem (CID 87968299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).