N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide

C21H23N3O7S3 — CID 98410091

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)nc3c2)cc1
InChIInChI=1S/C21H23N3O7S3/c1-24(15-9-10-33(26,27)13-15)20(25)12-32-21-22-18-11-17(7-8-19(18)31-21)34(28,29)23-14-3-5-16(30-2)6-4-14/h3-8,11,15,23H,9-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyIOWITLUWUSQYRW-OAHLLOKOSA-N
MW525.63 g/mol
LogP2.37
Rot. Bonds8

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 98410091) has the molecular formula C21H23N3O7S3 and a molecular weight of 525.63 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID98410091
Molecular FormulaC21H23N3O7S3
Molecular Weight525.63 g/mol
Exact Mass525.07
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)nc3c2)cc1
InChIInChI=1S/C21H23N3O7S3/c1-24(15-9-10-33(26,27)13-15)20(25)12-32-21-22-18-11-17(7-8-19(18)31-21)34(28,29)23-14-3-5-16(30-2)6-4-14/h3-8,11,15,23H,9-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyIOWITLUWUSQYRW-OAHLLOKOSA-N
XLogP2.37
TPSA135.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25048536
2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2347049
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(4-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25040601
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 41132017
4-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 25038704
dimethyl 2-[[2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 25047387
N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25043575
N-(4-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 2362987
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-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55520186

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide (CID 98410091) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide is COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)nc3c2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is IOWITLUWUSQYRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O7S3/c1-24(15-9-10-33(26,27)13-15)20(25)12-32-21-22-18-11-17(7-8-19(18)31-21)34(28,29)23-14-3-5-16(30-2)6-4-14/h3-8,11,15,23H,9-10,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 525.63 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 98410091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).