4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

C16H22ClN3O4S3 — CID 45265192

IUPAC4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1.Cl
InChIInChI=1S/C16H21N3O4S3.ClH/c1-18-6-8-19(9-7-18)11-13-4-2-3-5-15(13)25(20,21)14-10-16(24-12-14)26(17,22)23;/h2-5,10,12H,6-9,11H2,1H3,(H2,17,22,23);1H
InChIKeyDJARWLFZMGMAQD-UHFFFAOYSA-N
MW452.02 g/mol
LogP1.40
Rot. Bonds5

About 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (PubChem CID 45265192) has the molecular formula C16H22ClN3O4S3 and a molecular weight of 452.02 g/mol. Its IUPAC name is 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
PubChem CID45265192
Molecular FormulaC16H22ClN3O4S3
Molecular Weight452.02 g/mol
Exact Mass451.05
IUPAC Name4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1.Cl
InChIInChI=1S/C16H21N3O4S3.ClH/c1-18-6-8-19(9-7-18)11-13-4-2-3-5-15(13)25(20,21)14-10-16(24-12-14)26(17,22)23;/h2-5,10,12H,6-9,11H2,1H3,(H2,17,22,23);1H
InChIKeyDJARWLFZMGMAQD-UHFFFAOYSA-N
XLogP1.40
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (CID 45265192) is 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is CN1CCN(Cc2ccccc2S(=O)(=O)c2csc(S(N)(=O)=O)c2)CC1.Cl.
What is the InChIKey of 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The InChIKey is DJARWLFZMGMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S3.ClH/c1-18-6-8-19(9-7-18)11-13-4-2-3-5-15(13)25(20,21)14-10-16(24-12-14)26(17,22)23;/h2-5,10,12H,6-9,11H2,1H3,(H2,17,22,23);1H.
What are the key properties of 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride has a molecular weight of 452.02 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45265192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).