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

C13H17ClN2O5S3 — CID 45265042

IUPAC4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C13H16N2O5S3.ClH/c1-15(2)7-9-5-10(3-4-12(9)16)22(17,18)11-6-13(21-8-11)23(14,19)20;/h3-6,8,16H,7H2,1-2H3,(H2,14,19,20);1H
InChIKeyAMYPLSNPPNOSMQ-UHFFFAOYSA-N
MW412.94 g/mol
LogP1.42
Rot. Bonds5

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

4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (PubChem CID 45265042) has the molecular formula C13H17ClN2O5S3 and a molecular weight of 412.94 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
PubChem CID45265042
Molecular FormulaC13H17ClN2O5S3
Molecular Weight412.94 g/mol
Exact Mass412.00
IUPAC Name4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C13H16N2O5S3.ClH/c1-15(2)7-9-5-10(3-4-12(9)16)22(17,18)11-6-13(21-8-11)23(14,19)20;/h3-6,8,16H,7H2,1-2H3,(H2,14,19,20);1H
InChIKeyAMYPLSNPPNOSMQ-UHFFFAOYSA-N
XLogP1.42
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 51.42
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-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (CID 45265042) is 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The InChIKey is AMYPLSNPPNOSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S3.ClH/c1-15(2)7-9-5-10(3-4-12(9)16)22(17,18)11-6-13(21-8-11)23(14,19)20;/h3-6,8,16H,7H2,1-2H3,(H2,14,19,20);1H.
What are the key properties of 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45265042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).