4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride

C17H22ClN3O3S2 — CID 45265216

IUPAC4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1.Cl
InChIInChI=1S/C17H21N3O3S2.ClH/c1-19-6-8-20(9-7-19)11-13-2-4-14(5-3-13)17(21)15-10-16(24-12-15)25(18,22)23;/h2-5,10,12H,6-9,11H2,1H3,(H2,18,22,23);1H
InChIKeyPYJWZUIWMXTDEO-UHFFFAOYSA-N
MW415.97 g/mol
LogP1.80
Rot. Bonds5

About 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride

4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 45265216) has the molecular formula C17H22ClN3O3S2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID45265216
Molecular FormulaC17H22ClN3O3S2
Molecular Weight415.97 g/mol
Exact Mass415.08
IUPAC Name4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCN1CCN(Cc2ccc(C(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1.Cl
InChIInChI=1S/C17H21N3O3S2.ClH/c1-19-6-8-20(9-7-19)11-13-2-4-14(5-3-13)17(21)15-10-16(24-12-15)25(18,22)23;/h2-5,10,12H,6-9,11H2,1H3,(H2,18,22,23);1H
InChIKeyPYJWZUIWMXTDEO-UHFFFAOYSA-N
XLogP1.80
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride (CID 45265216) is 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride is CN1CCN(Cc2ccc(C(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1.Cl.
What is the InChIKey of 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is PYJWZUIWMXTDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2.ClH/c1-19-6-8-20(9-7-19)11-13-2-4-14(5-3-13)17(21)15-10-16(24-12-15)25(18,22)23;/h2-5,10,12H,6-9,11H2,1H3,(H2,18,22,23);1H.
What are the key properties of 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 415.97 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45265216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).