(4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

C19H23NO4S2 — CID 39794571

IUPAC(4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2ccc(C3CCCCC3)cc2)s1
InChIInChI=1S/C19H23NO4S2/c1-14(21)20-13-18-11-12-19(25-18)26(22,23)24-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H,20,21)
InChIKeyMCXKOUZENKAFJM-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.20
Rot. Bonds6

About (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

(4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (PubChem CID 39794571) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
PubChem CID39794571
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Name(4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2ccc(C3CCCCC3)cc2)s1
InChIInChI=1S/C19H23NO4S2/c1-14(21)20-13-18-11-12-19(25-18)26(22,23)24-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H,20,21)
InChIKeyMCXKOUZENKAFJM-UHFFFAOYSA-N
XLogP4.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The IUPAC name of (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (CID 39794571) is (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.
What is the SMILES notation for (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The canonical SMILES for (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is CC(=O)NCc1ccc(S(=O)(=O)Oc2ccc(C3CCCCC3)cc2)s1.
What is the InChIKey of (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The InChIKey is MCXKOUZENKAFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-14(21)20-13-18-11-12-19(25-18)26(22,23)24-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H,20,21).
What are the key properties of (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
(4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate has a molecular weight of 393.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is sourced from PubChem (CID 39794571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).