N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide

C20H19N3O6S2 — CID 16609733

IUPACN-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCCC4=O)nc3c2)cc1
InChIInChI=1S/C20H19N3O6S2/c1-28-14-6-4-13(5-7-14)22-31(26,27)15-8-9-17-16(11-15)21-20(29-17)30-12-19(25)23-10-2-3-18(23)24/h4-9,11,22H,2-3,10,12H2,1H3
InChIKeyJQTKUBCVEBWHLW-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.88
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide

N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 16609733) has the molecular formula C20H19N3O6S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
PubChem CID16609733
Molecular FormulaC20H19N3O6S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC NameN-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCCC4=O)nc3c2)cc1
InChIInChI=1S/C20H19N3O6S2/c1-28-14-6-4-13(5-7-14)22-31(26,27)15-8-9-17-16(11-15)21-20(29-17)30-12-19(25)23-10-2-3-18(23)24/h4-9,11,22H,2-3,10,12H2,1H3
InChIKeyJQTKUBCVEBWHLW-UHFFFAOYSA-N
XLogP2.88
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25040601
2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2347049
N-cyclopropyl-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25048536
4-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 25038704
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25036274
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-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide
CID 98410091
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25047916
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 25044659

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide (CID 16609733) is N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCCC4=O)nc3c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is JQTKUBCVEBWHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S2/c1-28-14-6-4-13(5-7-14)22-31(26,27)15-8-9-17-16(11-15)21-20(29-17)30-12-19(25)23-10-2-3-18(23)24/h4-9,11,22H,2-3,10,12H2,1H3.
What are the key properties of N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide?
N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 461.52 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 16609733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).