3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

C21H25N3O5S2 — CID 2118516

IUPAC3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(=S)n(CN4C[C@H](C)O[C@@H](C)C4)c3c2)cc1
InChIInChI=1S/C21H25N3O5S2/c1-14-11-23(12-15(2)28-14)13-24-19-10-18(8-9-20(19)29-21(24)30)31(25,26)22-16-4-6-17(27-3)7-5-16/h4-10,14-15,22H,11-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyGFISAQAFJQPLBW-GJZGRUSLSA-N
MW463.58 g/mol
LogP3.84
Rot. Bonds6

About 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (PubChem CID 2118516) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
PubChem CID2118516
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(=S)n(CN4C[C@H](C)O[C@@H](C)C4)c3c2)cc1
InChIInChI=1S/C21H25N3O5S2/c1-14-11-23(12-15(2)28-14)13-24-19-10-18(8-9-20(19)29-21(24)30)31(25,26)22-16-4-6-17(27-3)7-5-16/h4-10,14-15,22H,11-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyGFISAQAFJQPLBW-GJZGRUSLSA-N
XLogP3.84
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 25350845
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxybenzenesulfonamide
CID 27528641
4-chloro-3-(2,6-dimethylmorpholine-4-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 43005311
4-methoxy-N-[(8S)-8-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]benzenesulfonamide
CID 992568
N-cyclopropyl-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25048536
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methoxyphenyl)sulfonylethanone
CID 7082114
2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2347049
1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 2106072
4-(2,6-dimethylmorpholine-4-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 18108400
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzenesulfonamide
CID 112980023

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (CID 2118516) is 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3oc(=S)n(CN4C[C@H](C)O[C@@H](C)C4)c3c2)cc1.
What is the InChIKey of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The InChIKey is GFISAQAFJQPLBW-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-14-11-23(12-15(2)28-14)13-24-19-10-18(8-9-20(19)29-21(24)30)31(25,26)22-16-4-6-17(27-3)7-5-16/h4-10,14-15,22H,11-13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide has a molecular weight of 463.58 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 2118516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).