3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide

C21H26N4O6S3 — CID 19434012

IUPAC3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide
SMILESNS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1ccc(N3CCOCC3)cc1)C(CN1CCOCC1)=C2
InChIInChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)
InChIKeyUTEITKVDXIZOAO-UHFFFAOYSA-N
MW526.66 g/mol
LogP1.11
Rot. Bonds5

About 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide

3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 19434012) has the molecular formula C21H26N4O6S3 and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID19434012
Molecular FormulaC21H26N4O6S3
Molecular Weight526.66 g/mol
Exact Mass526.10
IUPAC Name3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide
SMILESNS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1ccc(N3CCOCC3)cc1)C(CN1CCOCC1)=C2
InChIInChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27)
InChIKeyUTEITKVDXIZOAO-UHFFFAOYSA-N
XLogP1.11
TPSA122.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-morpholinyl)phenyl]-2-thiophenesulfonamide
CID 779290
N-(4-morpholin-4-ylphenyl)-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 2437682
N-(2-morpholin-4-ylphenyl)thiophene-2-sulfonamide
CID 735898
N-[4-(morpholin-4-yl)benzyl]thiophene-2-sulfonamide
CID 2814956
5-(benzenesulfonyl)-N-(2-morpholin-4-ylphenyl)thiophene-2-sulfonamide
CID 2813492
5-Cyclopropanecarbonyl-N-[4-(morpholin-4-YL)phenyl]-4H,5H,6H,7H-thieno[3,2-C]pyridine-2-sulfonamide
CID 53156378
4-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(2-morpholino-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 71796504
4-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 71796687
4-Fluoro-N-(4-fluorophenyl)-N-({4-[(morpholin-4-YL)methyl]thiophen-2-YL}methyl)benzene-1-sulfonamide
CID 20934658
3,4-Difluoro-N-(4-fluorophenyl)-N-({4-[(morpholin-4-YL)methyl]thiophen-2-YL}methyl)benzene-1-sulfonamide
CID 20934669
2,4-difluoro-N-(4-fluorophenyl)-N-{[4-(morpholin-4-ylmethyl)-2-thienyl]methyl}benzenesulfonamide
CID 20934671
3-Fluoro-N-(3-fluorophenyl)-N-({4-[(morpholin-4-YL)methyl]thiophen-2-YL}methyl)benzene-1-sulfonamide
CID 20934679

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide (CID 19434012) is 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide is NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1ccc(N3CCOCC3)cc1)C(CN1CCOCC1)=C2.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is UTEITKVDXIZOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S3/c22-33(26,27)20-14-16-13-19(15-23-5-9-30-10-6-23)25(34(28,29)21(16)32-20)18-3-1-17(2-4-18)24-7-11-31-12-8-24/h1-4,13-14H,5-12,15H2,(H2,22,26,27).
What are the key properties of 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide?
3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 526.66 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-2-(4-morpholin-4-ylphenyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 19434012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).