S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

C15H17N3O4S2 — CID 11559682

IUPACS-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cn(C)c(C)n2)cc1
InChIInChI=1S/C15H17N3O4S2/c1-10-16-15(8-18(10)3)24(21,22)17-13-6-4-12(5-7-13)14(20)9-23-11(2)19/h4-8,17H,9H2,1-3H3
InChIKeyYEEIAJYMZMWZQX-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.99
Rot. Bonds6

About S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate

S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (PubChem CID 11559682) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
PubChem CID11559682
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC NameS-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cn(C)c(C)n2)cc1
InChIInChI=1S/C15H17N3O4S2/c1-10-16-15(8-18(10)3)24(21,22)17-13-6-4-12(5-7-13)14(20)9-23-11(2)19/h4-8,17H,9H2,1-3H3
InChIKeyYEEIAJYMZMWZQX-UHFFFAOYSA-N
XLogP1.99
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.99
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

1,2-dimethyl-N-(4-methylphenyl)imidazole-4-sulfonamide
CID 53008183
S-[2-oxo-2-[4-(pyrimidin-5-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11624484
N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide
CID 65031315
1,2-dimethyl-N-[4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide
CID 47092092
S-[2-oxo-2-[4-(1,3-thiazol-2-ylsulfonylamino)phenyl]ethyl] ethanethioate
CID 11210494
2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]pyrazol-1-yl]acetic acid
CID 62063149
S-[2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-2-oxoethyl] ethanethioate
CID 11603343
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-fluorobenzoic acid
CID 51099437
S-[2-[4-[[4-(3-iodo-5-methylphenyl)phenyl]sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 89220456
S-[2-[4-[(5-chloronaphthalen-2-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11553823
N-(4-hydroxyphenyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 62066063
S-[2-[4-(1-benzothiophen-3-ylsulfonylamino)phenyl]-2-oxoethyl] ethanethioate
CID 11718384

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate (CID 11559682) is S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cn(C)c(C)n2)cc1.
What is the InChIKey of S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
The InChIKey is YEEIAJYMZMWZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-10-16-15(8-18(10)3)24(21,22)17-13-6-4-12(5-7-13)14(20)9-23-11(2)19/h4-8,17H,9H2,1-3H3.
What are the key properties of S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate?
S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate has a molecular weight of 367.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11559682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).