ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate

C15H20N2O6S2 — CID 51497479

IUPACethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate
SMILESCCOC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H20N2O6S2/c1-3-22-15(19)11(6-7-24-2)17-25(20,21)10-4-5-13-12(8-10)16-14(18)9-23-13/h4-5,8,11,17H,3,6-7,9H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyRPUBGARDUAGAMD-NSHDSACASA-N
MW388.47 g/mol
LogP0.98
Rot. Bonds8

About ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate

ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate (PubChem CID 51497479) has the molecular formula C15H20N2O6S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate
PubChem CID51497479
Molecular FormulaC15H20N2O6S2
Molecular Weight388.47 g/mol
Exact Mass388.08
IUPAC Nameethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate
SMILESCCOC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H20N2O6S2/c1-3-22-15(19)11(6-7-24-2)17-25(20,21)10-4-5-13-12(8-10)16-14(18)9-23-13/h4-5,8,11,17H,3,6-7,9H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyRPUBGARDUAGAMD-NSHDSACASA-N
XLogP0.98
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]carbamate
CID 18270098
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 7269150
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55533608
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
CID 21233948
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate?
The IUPAC name of ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate (CID 51497479) is ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate?
The canonical SMILES for ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate is CCOC(=O)[C@H](CCSC)NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate?
The InChIKey is RPUBGARDUAGAMD-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O6S2/c1-3-22-15(19)11(6-7-24-2)17-25(20,21)10-4-5-13-12(8-10)16-14(18)9-23-13/h4-5,8,11,17H,3,6-7,9H2,1-2H3,(H,16,18)/t11-/m0/s1.
What are the key properties of ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate?
ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate has a molecular weight of 388.47 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methylsulfanyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]butanoate is sourced from PubChem (CID 51497479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).