3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid

C11H17NO4S2 — CID 60745563

IUPAC3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid
SMILESCC(C)CCCNS(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C11H17NO4S2/c1-8(2)4-3-6-12-18(15,16)9-5-7-17-10(9)11(13)14/h5,7-8,12H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyKXKRBCXFMHAWHG-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.16
Rot. Bonds7

About 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid

3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 60745563) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID60745563
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid
SMILESCC(C)CCCNS(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C11H17NO4S2/c1-8(2)4-3-6-12-18(15,16)9-5-7-17-10(9)11(13)14/h5,7-8,12H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyKXKRBCXFMHAWHG-UHFFFAOYSA-N
XLogP2.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(butylsulfamoyl)thiophene-2-carboxylic acid
CID 17221125
3-[2-[di(propan-2-yl)amino]ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43235766
3-(5-hydroxypentylsulfamoyl)thiophene-2-carboxylic acid
CID 107316565
3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid
CID 113326823
3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 60709040
3-(2,2-dimethylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 61167041
3-(hexan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 62200209
3-[[3-(diethylamino)-3-oxopropyl]sulfamoyl]thiophene-2-carboxylic acid
CID 60925499
2-[(cyclopropylamino)methyl]-N-(4-methylpentyl)thiophene-3-sulfonamide
CID 106017003
3-[3-(1-methyl-1,2,4-triazol-3-yl)propylsulfamoyl]thiophene-2-carboxylic acid
CID 139014035
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 62499441
2-(methylaminomethyl)-N-(3-methylbutyl)thiophene-3-sulfonamide
CID 114141131

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid (CID 60745563) is 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid is CC(C)CCCNS(=O)(=O)c1ccsc1C(=O)O.
What is the InChIKey of 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is KXKRBCXFMHAWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-8(2)4-3-6-12-18(15,16)9-5-7-17-10(9)11(13)14/h5,7-8,12H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid?
3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 60745563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).