2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

C20H22N2O5S2 — CID 25040601

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)C(C)(C)C)nc3c2)cc1
InChIInChI=1S/C20H22N2O5S2/c1-20(2,3)18(23)12-28-19-21-16-11-15(9-10-17(16)27-19)29(24,25)22-13-5-7-14(26-4)8-6-13/h5-11,22H,12H2,1-4H3
InChIKeyHWCZBATVBYTXKY-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.34
Rot. Bonds7

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 25040601) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
PubChem CID25040601
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)C(C)(C)C)nc3c2)cc1
InChIInChI=1S/C20H22N2O5S2/c1-20(2,3)18(23)12-28-19-21-16-11-15(9-10-17(16)27-19)29(24,25)22-13-5-7-14(26-4)8-6-13/h5-11,22H,12H2,1-4H3
InChIKeyHWCZBATVBYTXKY-UHFFFAOYSA-N
XLogP4.34
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2347049
N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 16609733
N-cyclopropyl-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25048536
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25036274
4-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 25038704
N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25043575
dimethyl 2-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 25047387
N-(2-cyanophenyl)-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25040638
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25047916
2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 25044659
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide
CID 98410091
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (CID 25040601) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)C(C)(C)C)nc3c2)cc1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is HWCZBATVBYTXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-20(2,3)18(23)12-28-19-21-16-11-15(9-10-17(16)27-19)29(24,25)22-13-5-7-14(26-4)8-6-13/h5-11,22H,12H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 434.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 25040601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).