4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride

C17H23ClN2O4S2 — CID 45261770

IUPAC4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C17H22N2O4S2.ClH/c1-11(2)8-19(3)9-13-6-12(4-5-15(13)20)17(21)14-7-16(24-10-14)25(18,22)23;/h4-7,10-11,20H,8-9H2,1-3H3,(H2,18,22,23);1H
InChIKeyCWDRFCQUKRZTAT-UHFFFAOYSA-N
MW418.97 g/mol
LogP2.84
Rot. Bonds7

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

4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 45261770) has the molecular formula C17H23ClN2O4S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID45261770
Molecular FormulaC17H23ClN2O4S2
Molecular Weight418.97 g/mol
Exact Mass418.08
IUPAC Name4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C17H22N2O4S2.ClH/c1-11(2)8-19(3)9-13-6-12(4-5-15(13)20)17(21)14-7-16(24-10-14)25(18,22)23;/h4-7,10-11,20H,8-9H2,1-3H3,(H2,18,22,23);1H
InChIKeyCWDRFCQUKRZTAT-UHFFFAOYSA-N
XLogP2.84
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.84
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-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride (CID 45261770) is 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride is CC(C)CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl.
What is the InChIKey of 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is CWDRFCQUKRZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2.ClH/c1-11(2)8-19(3)9-13-6-12(4-5-15(13)20)17(21)14-7-16(24-10-14)25(18,22)23;/h4-7,10-11,20H,8-9H2,1-3H3,(H2,18,22,23);1H.
What are the key properties of 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45261770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).