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

C14H17ClN2O4S2 — CID 45265151

IUPAC4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C14H16N2O4S2.ClH/c1-16(2)7-10-5-9(3-4-12(10)17)14(18)11-6-13(21-8-11)22(15,19)20;/h3-6,8,17H,7H2,1-2H3,(H2,15,19,20);1H
InChIKeyFWMVNBKHOHXHBC-UHFFFAOYSA-N
MW376.89 g/mol
LogP1.82
Rot. Bonds5

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

4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 45265151) has the molecular formula C14H17ClN2O4S2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID45265151
Molecular FormulaC14H17ClN2O4S2
Molecular Weight376.89 g/mol
Exact Mass376.03
IUPAC Name4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C14H16N2O4S2.ClH/c1-16(2)7-10-5-9(3-4-12(10)17)14(18)11-6-13(21-8-11)22(15,19)20;/h3-6,8,17H,7H2,1-2H3,(H2,15,19,20);1H
InChIKeyFWMVNBKHOHXHBC-UHFFFAOYSA-N
XLogP1.82
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 51.82
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-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride (CID 45265151) is 4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride is CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is FWMVNBKHOHXHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2.ClH/c1-16(2)7-10-5-9(3-4-12(10)17)14(18)11-6-13(21-8-11)22(15,19)20;/h3-6,8,17H,7H2,1-2H3,(H2,15,19,20);1H.
What are the key properties of 4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride?
4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 376.89 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45265151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).