methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate

C8H8BrCl2NO4S2 — CID 103493476

IUPACmethyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C8H8BrCl2NO4S2/c1-16-8(13)5(11)3-12-18(14,15)6-2-4(10)7(9)17-6/h2,5,12H,3H2,1H3
InChIKeyGWSBYRJPGQNXJH-UHFFFAOYSA-N
MW397.10 g/mol
LogP2.22
Rot. Bonds5

About methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate

methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate (PubChem CID 103493476) has the molecular formula C8H8BrCl2NO4S2 and a molecular weight of 397.10 g/mol. Its IUPAC name is methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate
PubChem CID103493476
Molecular FormulaC8H8BrCl2NO4S2
Molecular Weight397.10 g/mol
Exact Mass394.85
IUPAC Namemethyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate
SMILESCOC(=O)C(Cl)CNS(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C8H8BrCl2NO4S2/c1-16-8(13)5(11)3-12-18(14,15)6-2-4(10)7(9)17-6/h2,5,12H,3H2,1H3
InChIKeyGWSBYRJPGQNXJH-UHFFFAOYSA-N
XLogP2.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.10
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-chloro-N-[(2R)-2-hydroxypropyl]thiophene-2-sulfonamide
CID 83030123
2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 80577423
5-bromo-4-chloro-N-[2-methyl-3-(methylamino)propyl]thiophene-2-sulfonamide
CID 115302757
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]oxyacetamide
CID 112673433
5-bromo-4-chloro-N-(2-cyclopropyl-2-hydroxyethyl)thiophene-2-sulfonamide
CID 80577895
N-(1-aminopropan-2-yl)-5-bromo-4-chlorothiophene-2-sulfonamide
CID 80577776
N-(5-bromo-4-chlorothiophen-2-yl)sulfonylacetamide
CID 80580140
(2S)-4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934085
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 81090482
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]butanoic acid
CID 80577604
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid
CID 104936772
5-bromo-4-chloro-N-(1-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 80577968

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate?
The IUPAC name of methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate (CID 103493476) is methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate?
The canonical SMILES for methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate is COC(=O)C(Cl)CNS(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate?
The InChIKey is GWSBYRJPGQNXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrCl2NO4S2/c1-16-8(13)5(11)3-12-18(14,15)6-2-4(10)7(9)17-6/h2,5,12H,3H2,1H3.
What are the key properties of methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate?
methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate has a molecular weight of 397.10 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate is sourced from PubChem (CID 103493476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).