2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

C17H15N3O4S2 — CID 8926890

IUPAC2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@@H](C)C#N)nc2c1
InChIInChI=1S/C17H15N3O4S2/c1-11(10-18)25-17-19-14-9-12(7-8-16(14)24-17)26(21,22)20-13-5-3-4-6-15(13)23-2/h3-9,11,20H,1-2H3/t11-/m0/s1
InChIKeyZITNBMBDGHRTFT-NSHDSACASA-N
MW389.46 g/mol
LogP3.64
Rot. Bonds6

About 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide

2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 8926890) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
PubChem CID8926890
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@@H](C)C#N)nc2c1
InChIInChI=1S/C17H15N3O4S2/c1-11(10-18)25-17-19-14-9-12(7-8-16(14)24-17)26(21,22)20-13-5-3-4-6-15(13)23-2/h3-9,11,20H,1-2H3/t11-/m0/s1
InChIKeyZITNBMBDGHRTFT-NSHDSACASA-N
XLogP3.64
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 4962335
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16533268
2-[(4-bromophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25037684
N-benzyl-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2642267
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16533327
N-(2-benzoylphenyl)-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 25039293
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41254514
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41274677
N-[3-(dimethylsulfamoyl)phenyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 4689194
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 4998031
2-[[5-[(2-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 4694006
2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 25046162

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide (CID 8926890) is 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2oc(S[C@@H](C)C#N)nc2c1.
What is the InChIKey of 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is ZITNBMBDGHRTFT-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-11(10-18)25-17-19-14-9-12(7-8-16(14)24-17)26(21,22)20-13-5-3-4-6-15(13)23-2/h3-9,11,20H,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide?
2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 389.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyanoethyl]sulfanyl-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 8926890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).