6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid

C13H18N2O4S2 — CID 106265633

IUPAC6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid
SMILESCCC(CCNS(=O)(=O)c1ccc(C#N)s1)CCC(=O)O
InChIInChI=1S/C13H18N2O4S2/c1-2-10(3-5-12(16)17)7-8-15-21(18,19)13-6-4-11(9-14)20-13/h4,6,10,15H,2-3,5,7-8H2,1H3,(H,16,17)
InChIKeyZGAKTYLEOSFECJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.18
Rot. Bonds9

About 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid

6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid (PubChem CID 106265633) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid
PubChem CID106265633
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid
SMILESCCC(CCNS(=O)(=O)c1ccc(C#N)s1)CCC(=O)O
InChIInChI=1S/C13H18N2O4S2/c1-2-10(3-5-12(16)17)7-8-15-21(18,19)13-6-4-11(9-14)20-13/h4,6,10,15H,2-3,5,7-8H2,1H3,(H,16,17)
InChIKeyZGAKTYLEOSFECJ-UHFFFAOYSA-N
XLogP2.18
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylbutanoic acid
CID 106265760
N-butyl-5-cyanothiophene-2-sulfonamide
CID 106266954
2-[[(5-cyanothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
CID 106265664
(2R)-2-[(5-cyanothiophen-2-yl)sulfonylamino]butanoic acid
CID 106265686
3-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylpropanoic acid
CID 106265542
5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide
CID 114166224
5-cyano-N-decylthiophene-2-sulfonamide
CID 106268639
2-[(5-cyanothiophen-2-yl)sulfonylamino]-N-propylacetamide
CID 106267367
5-cyano-N-(2-ethylsulfinylethyl)thiophene-2-sulfonamide
CID 114166393
2-[(5-cyanothiophen-2-yl)sulfonylamino]ethyl carbamate
CID 114166352
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 106265938
5-cyano-N-(1-cyanopropyl)thiophene-2-sulfonamide
CID 106266730

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid?
The IUPAC name of 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid (CID 106265633) is 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid.
What is the SMILES notation for 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid?
The canonical SMILES for 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid is CCC(CCNS(=O)(=O)c1ccc(C#N)s1)CCC(=O)O.
What is the InChIKey of 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid?
The InChIKey is ZGAKTYLEOSFECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-2-10(3-5-12(16)17)7-8-15-21(18,19)13-6-4-11(9-14)20-13/h4,6,10,15H,2-3,5,7-8H2,1H3,(H,16,17).
What are the key properties of 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid?
6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid has a molecular weight of 330.43 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid is sourced from PubChem (CID 106265633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).