2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide

C17H15BrN4O3S3 — CID 27558383

IUPAC2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)ncc1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C17H15BrN4O3S3/c18-13-6-7-15(27-13)28(24,25)12-9-21-17(22-16(12)19)26-10-14(23)20-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,20,23)(H2,19,21,22)
InChIKeyLIVODYJWZWSLLB-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.12
Rot. Bonds7

About 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide

2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide (PubChem CID 27558383) has the molecular formula C17H15BrN4O3S3 and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide.

Molecular Properties

Compound Name2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide
PubChem CID27558383
Molecular FormulaC17H15BrN4O3S3
Molecular Weight499.44 g/mol
Exact Mass497.95
IUPAC Name2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)ncc1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C17H15BrN4O3S3/c18-13-6-7-15(27-13)28(24,25)12-9-21-17(22-16(12)19)26-10-14(23)20-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,20,23)(H2,19,21,22)
InChIKeyLIVODYJWZWSLLB-UHFFFAOYSA-N
XLogP3.12
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 50769821
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 50769795
2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 50769771
2-[4-amino-5-(5-chlorothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 27549299
N-benzyl-2-[(5-bromothiophen-2-yl)sulfonylamino]acetamide
CID 6621397
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-cyclopentylacetamide
CID 27372796
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 50769858
2-[4-amino-5-(4-propan-2-ylphenyl)sulfonylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 16832924
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-benzylacetamide
CID 4640892
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(4-butylphenyl)acetamide
CID 50769761
2-(4-amino-5-thiophen-2-ylsulfonylpyrimidin-2-yl)sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 27372527
2-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 16832902

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide?
The IUPAC name of 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide (CID 27558383) is 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide.
What is the SMILES notation for 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide?
The canonical SMILES for 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide is Nc1nc(SCC(=O)NCc2ccccc2)ncc1S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide?
The InChIKey is LIVODYJWZWSLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3S3/c18-13-6-7-15(27-13)28(24,25)12-9-21-17(22-16(12)19)26-10-14(23)20-8-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,20,23)(H2,19,21,22).
What are the key properties of 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide?
2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide has a molecular weight of 499.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-benzylacetamide is sourced from PubChem (CID 27558383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).