methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate

C13H12BrNO4S2 — CID 3675533

IUPACmethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C13H12BrNO4S2/c1-19-13(16)12(9-5-3-2-4-6-9)15-21(17,18)11-8-7-10(14)20-11/h2-8,12,15H,1H3
InChIKeyZBWLYCLNBYOMBC-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate

methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate (PubChem CID 3675533) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate
PubChem CID3675533
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C13H12BrNO4S2/c1-19-13(16)12(9-5-3-2-4-6-9)15-21(17,18)11-8-7-10(14)20-11/h2-8,12,15H,1H3
InChIKeyZBWLYCLNBYOMBC-UHFFFAOYSA-N
XLogP2.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[(R)-(4-methylphenyl)-phenylmethyl]thiophene-2-sulfonamide
CID 38005000
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-2-(2-chlorophenyl)acetic acid
CID 107314957
methyl 2-[(4-iodophenyl)sulfonylamino]-2-phenylacetate
CID 3676370
methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate
CID 135020887
5-bromo-N-[(R)-(2-methylphenyl)-phenylmethyl]thiophene-2-sulfonamide
CID 93486397
5-bromo-N-[(1R)-2-oxo-1-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiophene-2-sulfonamide
CID 92906227
methyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-2-phenylacetate
CID 102431537
2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 15999950
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 113353088
N-[1-(3-aminophenyl)ethyl]-5-bromothiophene-2-sulfonamide
CID 43297962
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 92656239

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate (CID 3675533) is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate is COC(=O)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate?
The InChIKey is ZBWLYCLNBYOMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c1-19-13(16)12(9-5-3-2-4-6-9)15-21(17,18)11-8-7-10(14)20-11/h2-8,12,15H,1H3.
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate?
methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate has a molecular weight of 390.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 3675533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).