4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride

C16H21ClN2O4S2 — CID 45261803

IUPAC4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C16H20N2O4S2.ClH/c1-3-18(4-2)9-12-7-11(5-6-14(12)19)16(20)13-8-15(23-10-13)24(17,21)22;/h5-8,10,19H,3-4,9H2,1-2H3,(H2,17,21,22);1H
InChIKeyAOEYWLUZVGCBGJ-UHFFFAOYSA-N
MW404.94 g/mol
LogP2.60
Rot. Bonds7

About 4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride

4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 45261803) has the molecular formula C16H21ClN2O4S2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID45261803
Molecular FormulaC16H21ClN2O4S2
Molecular Weight404.94 g/mol
Exact Mass404.06
IUPAC Name4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C16H20N2O4S2.ClH/c1-3-18(4-2)9-12-7-11(5-6-14(12)19)16(20)13-8-15(23-10-13)24(17,21)22;/h5-8,10,19H,3-4,9H2,1-2H3,(H2,17,21,22);1H
InChIKeyAOEYWLUZVGCBGJ-UHFFFAOYSA-N
XLogP2.60
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride (CID 45261803) is 4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride is CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl.
What is the InChIKey of 4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is AOEYWLUZVGCBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S2.ClH/c1-3-18(4-2)9-12-7-11(5-6-14(12)19)16(20)13-8-15(23-10-13)24(17,21)22;/h5-8,10,19H,3-4,9H2,1-2H3,(H2,17,21,22);1H.
What are the key properties of 4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride?
4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylaminomethyl)-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45261803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).