2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C10H12BrNO6S3 — CID 80516763

IUPAC2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H12BrNO6S3/c11-8-1-2-10(19-8)21(17,18)12-3-4-20(15,16)6-7(12)5-9(13)14/h1-2,7H,3-6H2,(H,13,14)
InChIKeyZSAPKLJUGFISHG-UHFFFAOYSA-N
MW418.31 g/mol
LogP0.77
Rot. Bonds4

About 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516763) has the molecular formula C10H12BrNO6S3 and a molecular weight of 418.31 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516763
Molecular FormulaC10H12BrNO6S3
Molecular Weight418.31 g/mol
Exact Mass416.90
IUPAC Name2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H12BrNO6S3/c11-8-1-2-10(19-8)21(17,18)12-3-4-20(15,16)6-7(12)5-9(13)14/h1-2,7H,3-6H2,(H,13,14)
InChIKeyZSAPKLJUGFISHG-UHFFFAOYSA-N
XLogP0.77
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid with MolForge

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Related Compounds

1-((5-Bromo-2-thienyl)sulfonyl)-3-piperidinecarboxylic acid
CID 4439162
1-[(5-Bromothiophen-2-yl)sulfonyl]piperidine-2-carboxylic acid
CID 3300354
1-[(5-Bromothien-2-yl)sulfonyl]piperidine-4-carboxylic acid
CID 1047854
(3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 1541681
(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 1541682
(2S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 1541683
(2R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 1541684
methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate
CID 8778070
methyl (2R)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate
CID 8778071
4-[(5-Bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 43090805
3-(5-Bromothiophene-2-sulfonamido)butanoic acid
CID 43240904
3-[4-(5-Bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 43397231

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80516763) is 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is O=C(O)CC1CS(=O)(=O)CCN1S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is ZSAPKLJUGFISHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO6S3/c11-8-1-2-10(19-8)21(17,18)12-3-4-20(15,16)6-7(12)5-9(13)14/h1-2,7H,3-6H2,(H,13,14).
What are the key properties of 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 418.31 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).