[1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate

C17H18ClNO7S2 — CID 91014266

IUPAC[1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)OOc1sccc1NS(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C17H18ClNO7S2/c1-4-14(24-11(3)20)16(21)25-26-17-13(8-9-27-17)19-28(22,23)15-7-5-6-12(18)10(15)2/h5-9,14,19H,4H2,1-3H3
InChIKeyGYXLJDCQSJJFGQ-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.69
Rot. Bonds8

About [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate

[1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate (PubChem CID 91014266) has the molecular formula C17H18ClNO7S2 and a molecular weight of 447.92 g/mol. Its IUPAC name is [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate
PubChem CID91014266
Molecular FormulaC17H18ClNO7S2
Molecular Weight447.92 g/mol
Exact Mass447.02
IUPAC Name[1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)OOc1sccc1NS(=O)(=O)c1cccc(Cl)c1C
InChIInChI=1S/C17H18ClNO7S2/c1-4-14(24-11(3)20)16(21)25-26-17-13(8-9-27-17)19-28(22,23)15-7-5-6-12(18)10(15)2/h5-9,14,19H,4H2,1-3H3
InChIKeyGYXLJDCQSJJFGQ-UHFFFAOYSA-N
XLogP3.69
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-amino-2-(trifluoromethylsulfonyl)ethyl]thiophen-3-yl]-3-chloro-2-methylbenzenesulfonamide
CID 90818914
[2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methyl-1,3-thiazol-5-yl] acetate
CID 10269933
ethyl 2-[(3-chloro-2-methylphenyl)sulfonylamino]acetate
CID 54921197
4-[2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]acetyl]piperazine-1-carboxylic acid
CID 138544785
3-chloro-2-methyl-N-[4-(2-oxopentyl)thiophen-3-yl]benzenesulfonamide
CID 10287096
N-(2-aminobutyl)-3-chloro-2-methylbenzenesulfonamide
CID 55231263
ethyl (2R)-3-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoate
CID 97028994
3-chloro-N-(2-ethyl-6-methylphenyl)-2-methylbenzenesulfonamide
CID 60532850
3-chloro-N-[2-(ethoxymethyl)phenyl]-2-methylbenzenesulfonamide
CID 86824893
2-[5-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]acetamide
CID 10286794
N-(4-acetylphenyl)-3-chloro-2-methylbenzenesulfonamide
CID 60532816
2-[4-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-3-yl]-2-methoxypropanamide
CID 90865426

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate?
The IUPAC name of [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate (CID 91014266) is [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate?
The canonical SMILES for [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate is CCC(OC(C)=O)C(=O)OOc1sccc1NS(=O)(=O)c1cccc(Cl)c1C.
What is the InChIKey of [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate?
The InChIKey is GYXLJDCQSJJFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO7S2/c1-4-14(24-11(3)20)16(21)25-26-17-13(8-9-27-17)19-28(22,23)15-7-5-6-12(18)10(15)2/h5-9,14,19H,4H2,1-3H3.
What are the key properties of [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate?
[1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate has a molecular weight of 447.92 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(3-chloro-2-methylphenyl)sulfonylamino]thiophen-2-yl]peroxy-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 91014266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).