2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid

C10H13BrClNO4S2 — CID 80577423

IUPAC2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)c1cc(Cl)c(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrClNO4S2/c1-5(2)6(10(14)15)4-13-19(16,17)8-3-7(12)9(11)18-8/h3,5-6,13H,4H2,1-2H3,(H,14,15)
InChIKeyGSZGQNXXSHKHMC-UHFFFAOYSA-N
MW390.71 g/mol
LogP2.80
Rot. Bonds6

About 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid

2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid (PubChem CID 80577423) has the molecular formula C10H13BrClNO4S2 and a molecular weight of 390.71 g/mol. Its IUPAC name is 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid
PubChem CID80577423
Molecular FormulaC10H13BrClNO4S2
Molecular Weight390.71 g/mol
Exact Mass388.92
IUPAC Name2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)c1cc(Cl)c(Br)s1)C(=O)O
InChIInChI=1S/C10H13BrClNO4S2/c1-5(2)6(10(14)15)4-13-19(16,17)8-3-7(12)9(11)18-8/h3,5-6,13H,4H2,1-2H3,(H,14,15)
InChIKeyGSZGQNXXSHKHMC-UHFFFAOYSA-N
XLogP2.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.71
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-chloro-N-[(2R)-2-hydroxypropyl]thiophene-2-sulfonamide
CID 83030123
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 80577603
5-bromo-4-chloro-N-[2-methyl-3-(methylamino)propyl]thiophene-2-sulfonamide
CID 115302757
methyl 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-chloropropanoate
CID 103493476
(2S)-4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934085
(2R)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]butanoic acid
CID 80577604
3-methyl-2-[[(5-methylthiophen-2-yl)sulfonylamino]methyl]butanoic acid
CID 65221421
5-bromo-4-chloro-N-(2-cyclopropyl-2-hydroxyethyl)thiophene-2-sulfonamide
CID 80577895
5-bromo-4-chloro-N-(1-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 80577968
5-bromo-4-chloro-N-(2-hydroxy-2-methylbutyl)thiophene-2-sulfonamide
CID 80578090
3-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 79987643
5-bromo-4-chloro-N-(2-methylpentan-3-yl)thiophene-2-sulfonamide
CID 80580103

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid (CID 80577423) is 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNS(=O)(=O)c1cc(Cl)c(Br)s1)C(=O)O.
What is the InChIKey of 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid?
The InChIKey is GSZGQNXXSHKHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO4S2/c1-5(2)6(10(14)15)4-13-19(16,17)8-3-7(12)9(11)18-8/h3,5-6,13H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid?
2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid has a molecular weight of 390.71 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 80577423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).