3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid

C14H23NO4S2 — CID 79490962

IUPAC3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C14H23NO4S2/c1-5-11(6-2)15(9-10(3)4)21(18,19)12-7-8-20-13(12)14(16)17/h7-8,10-11H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyPWQYVXHFBNXFKG-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.28
Rot. Bonds8

About 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid

3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 79490962) has the molecular formula C14H23NO4S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID79490962
Molecular FormulaC14H23NO4S2
Molecular Weight333.48 g/mol
Exact Mass333.11
IUPAC Name3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCC(CC)N(CC(C)C)S(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C14H23NO4S2/c1-5-11(6-2)15(9-10(3)4)21(18,19)12-7-8-20-13(12)14(16)17/h7-8,10-11H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyPWQYVXHFBNXFKG-UHFFFAOYSA-N
XLogP3.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-
CID 3042286
3-(Morpholin-4-ylsulfonyl)thiophene-2-carboxylic acid
CID 9361763
3-(Cyclopropylsulfamoyl)thiophene-2-carboxylic acid
CID 16227156
3-(2-Methyl-propane-2-sulfonyl)-thiophene-2-carboxylic acid
CID 769986
5-(Piperidin-1-ylsulfonyl)thiophene-2-carboxylic acid
CID 1509012
5-(1-Pyrrolidinylsulfonyl)-2-thiophenecarboxylic acid
CID 61027232
3-(Piperidin-1-ylsulfonyl)thiophene-2-carboxylic acid
CID 16227157
3-(Cycloheptylsulfamoyl)thiophene-2-carboxylic acid
CID 17221131
3-(Thiomorpholine-4-sulfonyl)thiophene-2-carboxylic acid
CID 43146630
3-{[2-(2-Hydroxyethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
CID 43329029
3-{[4-(Hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
CID 43329031
Methyl 3-(pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylate
CID 6852111

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid (CID 79490962) is 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid is CCC(CC)N(CC(C)C)S(=O)(=O)c1ccsc1C(=O)O.
What is the InChIKey of 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is PWQYVXHFBNXFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S2/c1-5-11(6-2)15(9-10(3)4)21(18,19)12-7-8-20-13(12)14(16)17/h7-8,10-11H,5-6,9H2,1-4H3,(H,16,17).
What are the key properties of 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid?
3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 333.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(pentan-3-yl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79490962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).