S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

C19H20N2O5S2 — CID 11704469

IUPACS-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCN3C)cc1
InChIInChI=1S/C19H20N2O5S2/c1-13(22)27-12-18(23)14-3-5-15(6-4-14)20-28(24,25)16-7-8-17-19(11-16)26-10-9-21(17)2/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyWDIWMDJCVPMYRT-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.78
Rot. Bonds6

About S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11704469) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11704469
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC NameS-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCN3C)cc1
InChIInChI=1S/C19H20N2O5S2/c1-13(22)27-12-18(23)14-3-5-15(6-4-14)20-28(24,25)16-7-8-17-19(11-16)26-10-9-21(17)2/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyWDIWMDJCVPMYRT-UHFFFAOYSA-N
XLogP2.78
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)-6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22548380
N-(2-Ethoxy-phenyl)-4-(morpholine-4-sulfonyl)-benzamide
CID 650265
4-fluoro-N-[2-methoxy-4-(1-piperidinylsulfonyl)phenyl]benzamide
CID 1078655
N-(3-acetylphenyl)-3-[(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]propanamide
CID 16018451
4-acetyl-N-(3-acetylphenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 16018561
4-acetyl-N-(4-acetylphenyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamide
CID 22550730
Benzenesulfonamide, 5-(5-(4-(2-methoxyphenyl)-1-piperazinyl)-1-oxopentyl)-2-(methylthio)-
CID 3063182
3-methoxy-N-[4-(4-morpholinylcarbonyl)phenyl]benzenesulfonamide
CID 984653
N-{1-[4-(4-Acetylphenyl)piperazin-1-YL]-4-(methylsulfanyl)-1-oxobutan-2-YL}-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 16034362
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519322
N-(2-Ethoxy-phenyl)-4-(piperidine-1-sulfonyl)-benzamide
CID 1077895
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]thiophene-2-sulfonamide
CID 1423408

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 11704469) is S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCN3C)cc1.
What is the InChIKey of S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is WDIWMDJCVPMYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-13(22)27-12-18(23)14-3-5-15(6-4-14)20-28(24,25)16-7-8-17-19(11-16)26-10-9-21(17)2/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 420.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11704469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).