methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate

C12H18BrNO5S2 — CID 65113005

IUPACmethyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate
SMILESCCC(O)(CC)CNS(=O)(=O)c1cc(C(=O)OC)sc1Br
InChIInChI=1S/C12H18BrNO5S2/c1-4-12(16,5-2)7-14-21(17,18)9-6-8(11(15)19-3)20-10(9)13/h6,14,16H,4-5,7H2,1-3H3
InChIKeyWWYSREOSYRJRLJ-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.13
Rot. Bonds7

About methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate

methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 65113005) has the molecular formula C12H18BrNO5S2 and a molecular weight of 400.32 g/mol. Its IUPAC name is methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate
PubChem CID65113005
Molecular FormulaC12H18BrNO5S2
Molecular Weight400.32 g/mol
Exact Mass398.98
IUPAC Namemethyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate
SMILESCCC(O)(CC)CNS(=O)(=O)c1cc(C(=O)OC)sc1Br
InChIInChI=1S/C12H18BrNO5S2/c1-4-12(16,5-2)7-14-21(17,18)9-6-8(11(15)19-3)20-10(9)13/h6,14,16H,4-5,7H2,1-3H3
InChIKeyWWYSREOSYRJRLJ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-bromo-4-(pentylsulfamoyl)thiophene-2-carboxylate
CID 37476569
5-bromo-4-[(2-methoxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 113437801
methyl 4-[(2-amino-2-oxoethyl)sulfamoyl]-5-bromothiophene-2-carboxylate
CID 64591938
methyl 5-bromo-4-[[(2R)-2-hydroxypropyl]sulfamoyl]thiophene-2-carboxylate
CID 83030015
methyl 5-bromo-4-[(3-hydroxy-2-methylpropyl)sulfamoyl]thiophene-2-carboxylate
CID 65034395
5-bromo-4-[(2-hydroxy-2,4-dimethylpentyl)sulfamoyl]thiophene-2-carboxylic acid
CID 66172242
methyl 5-bromo-4-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]thiophene-2-carboxylate
CID 63298803
2,5-dibromo-N-(2-hydroxy-2-methylbutyl)thiophene-3-sulfonamide
CID 65113447
5-bromo-4-(propylsulfamoyl)thiophene-2-carboxylic acid
CID 43173191
5-bromo-4-[(3-methoxy-3-oxopropyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43665900
(2R)-2-[(2-bromo-5-methoxycarbonylthiophen-3-yl)sulfonylamino]pentanoic acid
CID 107564848
methyl 5-bromo-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)thiophene-2-carboxylate
CID 60983211

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate (CID 65113005) is methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate is CCC(O)(CC)CNS(=O)(=O)c1cc(C(=O)OC)sc1Br.
What is the InChIKey of methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is WWYSREOSYRJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO5S2/c1-4-12(16,5-2)7-14-21(17,18)9-6-8(11(15)19-3)20-10(9)13/h6,14,16H,4-5,7H2,1-3H3.
What are the key properties of methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate?
methyl 5-bromo-4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 400.32 g/mol, XLogP of 2.13, 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-[(2-ethyl-2-hydroxybutyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 65113005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).