6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid

C13H20BrNO4S2 — CID 79997899

IUPAC6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(C)(C)CCC(=O)O)sc1Br
InChIInChI=1S/C13H20BrNO4S2/c1-9-8-11(20-12(9)14)21(18,19)15-7-6-13(2,3)5-4-10(16)17/h8,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyRUPCVCXOSZYCMZ-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.38
Rot. Bonds8

About 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid

6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid (PubChem CID 79997899) has the molecular formula C13H20BrNO4S2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid
PubChem CID79997899
Molecular FormulaC13H20BrNO4S2
Molecular Weight398.34 g/mol
Exact Mass397.00
IUPAC Name6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(C)(C)CCC(=O)O)sc1Br
InChIInChI=1S/C13H20BrNO4S2/c1-9-8-11(20-12(9)14)21(18,19)15-7-6-13(2,3)5-4-10(16)17/h8,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyRUPCVCXOSZYCMZ-UHFFFAOYSA-N
XLogP3.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104936210
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 103099583
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2,2-dimethylpropanamide
CID 106279836
4,5-dibromo-N-(3,3-dimethylbutyl)thiophene-2-sulfonamide
CID 74225965
5-bromo-4-methyl-N-[2-(methylamino)ethyl]thiophene-2-sulfonamide;hydrochloride
CID 119972955
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 79987643
6-(benzenesulfonamido)-4,4-dimethylhexanoic acid
CID 65284771
(2R)-2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266594
5-bromo-4-methyl-N-(3-methyl-2-oxobutyl)thiophene-2-sulfonamide
CID 79987385
6-[(4-fluorophenyl)sulfonylamino]-4,4-dimethylhexanoic acid
CID 65285413
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-methoxypropanoic acid
CID 104936772
5-bromo-N-(3-cyclopentylpropyl)-4-methylthiophene-2-sulfonamide
CID 114137199

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid (CID 79997899) is 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid is Cc1cc(S(=O)(=O)NCCC(C)(C)CCC(=O)O)sc1Br.
What is the InChIKey of 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid?
The InChIKey is RUPCVCXOSZYCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4S2/c1-9-8-11(20-12(9)14)21(18,19)15-7-6-13(2,3)5-4-10(16)17/h8,15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid?
6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid has a molecular weight of 398.34 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 79997899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).