4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

C16H23ClN2O5S3 — CID 45265194

IUPAC4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C16H22N2O5S3.ClH/c1-11(2)8-18(3)9-12-6-13(4-5-15(12)19)25(20,21)14-7-16(24-10-14)26(17,22)23;/h4-7,10-11,19H,8-9H2,1-3H3,(H2,17,22,23);1H
InChIKeyMHBAUFMFEQXPCH-UHFFFAOYSA-N
MW455.02 g/mol
LogP2.44
Rot. Bonds7

About 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (PubChem CID 45265194) has the molecular formula C16H23ClN2O5S3 and a molecular weight of 455.02 g/mol. Its IUPAC name is 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
PubChem CID45265194
Molecular FormulaC16H23ClN2O5S3
Molecular Weight455.02 g/mol
Exact Mass454.05
IUPAC Name4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C16H22N2O5S3.ClH/c1-11(2)8-18(3)9-12-6-13(4-5-15(12)19)25(20,21)14-7-16(24-10-14)26(17,22)23;/h4-7,10-11,19H,8-9H2,1-3H3,(H2,17,22,23);1H
InChIKeyMHBAUFMFEQXPCH-UHFFFAOYSA-N
XLogP2.44
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (CID 45265194) is 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is CC(C)CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl.
What is the InChIKey of 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The InChIKey is MHBAUFMFEQXPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S3.ClH/c1-11(2)8-18(3)9-12-6-13(4-5-15(12)19)25(20,21)14-7-16(24-10-14)26(17,22)23;/h4-7,10-11,19H,8-9H2,1-3H3,(H2,17,22,23);1H.
What are the key properties of 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride has a molecular weight of 455.02 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45265194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).