methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate

C12H18BrNO5S2 — CID 61247521

IUPACmethyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(CO)CC(C)C)c(Br)s1
InChIInChI=1S/C12H18BrNO5S2/c1-7(2)4-8(6-15)14-21(17,18)10-5-9(12(16)19-3)20-11(10)13/h5,7-8,14-15H,4,6H2,1-3H3
InChIKeyNYJIWLIEPSUWEZ-UHFFFAOYSA-N
MW400.32 g/mol
LogP1.98
Rot. Bonds7

About methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate

methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 61247521) has the molecular formula C12H18BrNO5S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID61247521
Molecular FormulaC12H18BrNO5S2
Molecular Weight400.32 g/mol
Exact Mass398.98
IUPAC Namemethyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(CO)CC(C)C)c(Br)s1
InChIInChI=1S/C12H18BrNO5S2/c1-7(2)4-8(6-15)14-21(17,18)10-5-9(12(16)19-3)20-11(10)13/h5,7-8,14-15H,4,6H2,1-3H3
InChIKeyNYJIWLIEPSUWEZ-UHFFFAOYSA-N
XLogP1.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate with MolForge

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Related Compounds

(2S)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 61142027
methyl 5-bromo-4-[(3-hydroxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylate
CID 65034395
methyl 5-bromo-4-[[(2R)-2-hydroxypropyl]sulfamoyl]thiophene-2-carboxylate
CID 83030015
methyl 2-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]benzoate
CID 61247386
(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
CID 107564848
methyl 4-[(2-amino-1-cyclopropylethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
CID 65188352
5-bromo-4-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 60780487
5-bromo-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 43714248
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-2-sulfonamide
CID 22500893
methyl 5-bromo-4-(pentylsulfamoyl)thiophene-2-carboxylate
CID 37476569
methyl 5-bromo-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]thiophene-2-carboxylate
CID 103854129
2,5-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-3-sulfonamide
CID 61247523

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate (CID 61247521) is methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NC(CO)CC(C)C)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is NYJIWLIEPSUWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO5S2/c1-7(2)4-8(6-15)14-21(17,18)10-5-9(12(16)19-3)20-11(10)13/h5,7-8,14-15H,4,6H2,1-3H3.
What are the key properties of methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate?
methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 400.32 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 61247521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).