(3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

C15H17NO4S2 — CID 30963380

IUPAC(3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2)s1
InChIInChI=1S/C15H17NO4S2/c1-10-6-11(2)8-13(7-10)20-22(18,19)15-5-4-14(21-15)9-16-12(3)17/h4-8H,9H2,1-3H3,(H,16,17)
InChIKeyAGLKTHOKOXSPPW-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.77
Rot. Bonds5

About (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

(3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (PubChem CID 30963380) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
PubChem CID30963380
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name(3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2)s1
InChIInChI=1S/C15H17NO4S2/c1-10-6-11(2)8-13(7-10)20-22(18,19)15-5-4-14(21-15)9-16-12(3)17/h4-8H,9H2,1-3H3,(H,16,17)
InChIKeyAGLKTHOKOXSPPW-UHFFFAOYSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.77
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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Related Compounds

N-(3-methoxybenzyl)-4-[(thien-2-ylsulfonyl)amino]butanamide
CID 3244569
N~1~-(3-methoxybenzyl)-N~3~-(thien-2-ylsulfonyl)-beta-alaninamide
CID 3236087
N-[(3-methoxyphenyl)methyl]-3-thiophen-2-ylsulfonylpropanamide
CID 4615671
N-(3-methoxybenzyl)-2-(thiophen-2-ylsulfonyl)acetamide
CID 42100153
[3-(Trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
CID 30963385
(3,4-Difluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 30963855
[3,5-Bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
CID 39795235
N-[[5-[[3-(difluoromethoxy)phenyl]methylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 49457393
[2-(Trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
CID 52549969
(2-Fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 60516650
(3-Fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 60516726
[2-(Trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate
CID 60561043

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The IUPAC name of (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (CID 30963380) is (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The canonical SMILES for (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is CC(=O)NCc1ccc(S(=O)(=O)Oc2cc(C)cc(C)c2)s1.
What is the InChIKey of (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The InChIKey is AGLKTHOKOXSPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-10-6-11(2)8-13(7-10)20-22(18,19)15-5-4-14(21-15)9-16-12(3)17/h4-8H,9H2,1-3H3,(H,16,17).
What are the key properties of (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
(3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate has a molecular weight of 339.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is sourced from PubChem (CID 30963380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).