5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride

C12H8BrClFNO3S2 — CID 43362991

IUPAC5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESO=C(NCc1ccc(S(=O)(=O)Cl)s1)c1cc(F)ccc1Br
InChIInChI=1S/C12H8BrClFNO3S2/c13-10-3-1-7(15)5-9(10)12(17)16-6-8-2-4-11(20-8)21(14,18)19/h1-5H,6H2,(H,16,17)
InChIKeyAEQCNAAILOLIPJ-UHFFFAOYSA-N
MW412.69 g/mol
LogP3.51
Rot. Bonds4

About 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride

5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride (PubChem CID 43362991) has the molecular formula C12H8BrClFNO3S2 and a molecular weight of 412.69 g/mol. Its IUPAC name is 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
PubChem CID43362991
Molecular FormulaC12H8BrClFNO3S2
Molecular Weight412.69 g/mol
Exact Mass410.88
IUPAC Name5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
SMILESO=C(NCc1ccc(S(=O)(=O)Cl)s1)c1cc(F)ccc1Br
InChIInChI=1S/C12H8BrClFNO3S2/c13-10-3-1-7(15)5-9(10)12(17)16-6-8-2-4-11(20-8)21(14,18)19/h1-5H,6H2,(H,16,17)
InChIKeyAEQCNAAILOLIPJ-UHFFFAOYSA-N
XLogP3.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.69
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(4-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363004
5-[[(3-bromo-4-chlorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 107998188
5-[[(4-bromobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363006
5-[[(3-bromopyridine-2-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 107517313
2-bromo-5-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 8927292
4-bromo-2-fluoro-N-[(5-sulfamoylthiophen-2-yl)methyl]benzamide
CID 43242545
5-[2-[(2-bromobenzoyl)amino]ethyl]thiophene-2-sulfonyl chloride
CID 43110433
2,3-difluoro-N-[(5-sulfamoylthiophen-2-yl)methyl]benzamide
CID 62662253
5-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 102801420
2-bromo-5-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 52560940
N-(2-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 81483150
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 80979827

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride (CID 43362991) is 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride is O=C(NCc1ccc(S(=O)(=O)Cl)s1)c1cc(F)ccc1Br.
What is the InChIKey of 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride?
The InChIKey is AEQCNAAILOLIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFNO3S2/c13-10-3-1-7(15)5-9(10)12(17)16-6-8-2-4-11(20-8)21(14,18)19/h1-5H,6H2,(H,16,17).
What are the key properties of 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride?
5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride has a molecular weight of 412.69 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-bromo-5-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 43362991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).