4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

C15H21ClN2O5S3 — CID 45261786

IUPAC4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C15H20N2O5S3.ClH/c1-3-17(4-2)9-11-7-12(5-6-14(11)18)24(19,20)13-8-15(23-10-13)25(16,21)22;/h5-8,10,18H,3-4,9H2,1-2H3,(H2,16,21,22);1H
InChIKeyOVZNSBSKSHCRIK-UHFFFAOYSA-N
MW441.00 g/mol
LogP2.20
Rot. Bonds7

About 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (PubChem CID 45261786) has the molecular formula C15H21ClN2O5S3 and a molecular weight of 441.00 g/mol. Its IUPAC name is 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
PubChem CID45261786
Molecular FormulaC15H21ClN2O5S3
Molecular Weight441.00 g/mol
Exact Mass440.03
IUPAC Name4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C15H20N2O5S3.ClH/c1-3-17(4-2)9-11-7-12(5-6-14(11)18)24(19,20)13-8-15(23-10-13)25(16,21)22;/h5-8,10,18H,3-4,9H2,1-2H3,(H2,16,21,22);1H
InChIKeyOVZNSBSKSHCRIK-UHFFFAOYSA-N
XLogP2.20
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (CID 45261786) is 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl.
What is the InChIKey of 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The InChIKey is OVZNSBSKSHCRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S3.ClH/c1-3-17(4-2)9-11-7-12(5-6-14(11)18)24(19,20)13-8-15(23-10-13)25(16,21)22;/h5-8,10,18H,3-4,9H2,1-2H3,(H2,16,21,22);1H.
What are the key properties of 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride has a molecular weight of 441.00 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylaminomethyl)-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45261786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).