4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride

C14H24ClN3O3S2 — CID 119307459

IUPAC4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)CCCN)CC2)c(C)s1.Cl
InChIInChI=1S/C14H23N3O3S2.ClH/c1-11-10-13(12(2)21-11)22(19,20)17-8-6-16(7-9-17)14(18)4-3-5-15;/h10H,3-9,15H2,1-2H3;1H
InChIKeyZBHFKQBWLVUNAP-UHFFFAOYSA-N
MW381.95 g/mol
LogP1.36
Rot. Bonds5

About 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride

4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119307459) has the molecular formula C14H24ClN3O3S2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119307459
Molecular FormulaC14H24ClN3O3S2
Molecular Weight381.95 g/mol
Exact Mass381.09
IUPAC Name4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)CCCN)CC2)c(C)s1.Cl
InChIInChI=1S/C14H23N3O3S2.ClH/c1-11-10-13(12(2)21-11)22(19,20)17-8-6-16(7-9-17)14(18)4-3-5-15;/h10H,3-9,15H2,1-2H3;1H
InChIKeyZBHFKQBWLVUNAP-UHFFFAOYSA-N
XLogP1.36
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone
CID 154879885
4-amino-1-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119293056
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
CID 86955690
(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 60591834
1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 60592066
1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-methylpropan-2-ol
CID 63237331
4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119265503
2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 119307450
3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62218191
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-amine
CID 43556372
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119755849
(E)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 60592003

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride (CID 119307459) is 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride is Cc1cc(S(=O)(=O)N2CCN(C(=O)CCCN)CC2)c(C)s1.Cl.
What is the InChIKey of 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is ZBHFKQBWLVUNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2.ClH/c1-11-10-13(12(2)21-11)22(19,20)17-8-6-16(7-9-17)14(18)4-3-5-15;/h10H,3-9,15H2,1-2H3;1H.
What are the key properties of 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride?
4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 381.95 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119307459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).