[5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

C16H19ClN2O3S2 — CID 119576701

IUPAC[5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)CCN1.Cl
InChIInChI=1S/C16H18N2O3S2.ClH/c1-12-11-18(10-9-17-12)16(19)14-7-8-15(22-14)23(20,21)13-5-3-2-4-6-13;/h2-8,12,17H,9-11H2,1H3;1H
InChIKeyAXJYHZKILLDRKU-UHFFFAOYSA-N
MW386.93 g/mol
LogP2.44
Rot. Bonds3

About [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

[5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119576701) has the molecular formula C16H19ClN2O3S2 and a molecular weight of 386.93 g/mol. Its IUPAC name is [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119576701
Molecular FormulaC16H19ClN2O3S2
Molecular Weight386.93 g/mol
Exact Mass386.05
IUPAC Name[5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)CCN1.Cl
InChIInChI=1S/C16H18N2O3S2.ClH/c1-12-11-18(10-9-17-12)16(19)14-7-8-15(22-14)23(20,21)13-5-3-2-4-6-13;/h2-8,12,17H,9-11H2,1H3;1H
InChIKeyAXJYHZKILLDRKU-UHFFFAOYSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(benzenesulfonyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 53124423
[3-(1-aminoethyl)piperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone;hydrochloride
CID 119593130
[3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
CID 119483665
(2-ethylsulfonylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124591302
[5-(benzenesulfonyl)thiophen-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 53124466
[5-(benzenesulfonyl)thiophen-2-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 95091593
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
[5-(4-methylphenyl)sulfonylthiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53124548
[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620529
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
CID 124592514
[(3S)-3-methylpiperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 102612004
[(3R)-3-methylpiperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 105056306

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119576701) is [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is CC1CN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)CCN1.Cl.
What is the InChIKey of [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is AXJYHZKILLDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S2.ClH/c1-12-11-18(10-9-17-12)16(19)14-7-8-15(22-14)23(20,21)13-5-3-2-4-6-13;/h2-8,12,17H,9-11H2,1H3;1H.
What are the key properties of [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
[5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 386.93 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)thiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119576701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).