(4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid

C10H11BrF3NO4S2 — CID 51567451

IUPAC(4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
SMILESO=C(O)CC[C@H](CNS(=O)(=O)c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C10H11BrF3NO4S2/c11-7-2-4-9(20-7)21(18,19)15-5-6(10(12,13)14)1-3-8(16)17/h2,4,6,15H,1,3,5H2,(H,16,17)/t6-/m1/s1
InChIKeyDTIHILMVDWENIP-ZCFIWIBFSA-N
MW410.23 g/mol
LogP2.83
Rot. Bonds7

About (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid

(4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid (PubChem CID 51567451) has the molecular formula C10H11BrF3NO4S2 and a molecular weight of 410.23 g/mol. Its IUPAC name is (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
PubChem CID51567451
Molecular FormulaC10H11BrF3NO4S2
Molecular Weight410.23 g/mol
Exact Mass408.93
IUPAC Name(4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid
SMILESO=C(O)CC[C@H](CNS(=O)(=O)c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C10H11BrF3NO4S2/c11-7-2-4-9(20-7)21(18,19)15-5-6(10(12,13)14)1-3-8(16)17/h2,4,6,15H,1,3,5H2,(H,16,17)/t6-/m1/s1
InChIKeyDTIHILMVDWENIP-ZCFIWIBFSA-N
XLogP2.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
CID 65222656
5-bromo-N-(3-hydroxy-2-methylpropyl)thiophene-2-sulfonamide
CID 65034614
5-bromo-N-(2-sulfanylpropyl)thiophene-2-sulfonamide
CID 57018556
5-bromo-N-(2-bromo-4-methylpentyl)thiophene-2-sulfonamide
CID 107158212
3-[(5-bromothiophen-2-yl)sulfonylamino]propanoate
CID 4084125
5-bromo-N-[2-(methylamino)propyl]thiophene-2-sulfonamide;hydrochloride
CID 120824454
5-bromo-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide
CID 11476060
3-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylpropanamide
CID 61060598
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244964
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189604
N-benzyl-5-bromothiophene-2-sulfonamide
CID 848221
5-bromo-N-(2-ethyl-2-hydroxybutyl)thiophene-2-sulfonamide
CID 65110898

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
The IUPAC name of (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid (CID 51567451) is (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
The canonical SMILES for (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid is O=C(O)CC[C@H](CNS(=O)(=O)c1ccc(Br)s1)C(F)(F)F.
What is the InChIKey of (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
The InChIKey is DTIHILMVDWENIP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H11BrF3NO4S2/c11-7-2-4-9(20-7)21(18,19)15-5-6(10(12,13)14)1-3-8(16)17/h2,4,6,15H,1,3,5H2,(H,16,17)/t6-/m1/s1.
What are the key properties of (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid?
(4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 410.23 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 51567451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).