2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone

C18H23N3O3S2 — CID 119307450

IUPAC2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)C(N)c3ccccc3)CC2)c(C)s1
InChIInChI=1S/C18H23N3O3S2/c1-13-12-16(14(2)25-13)26(23,24)21-10-8-20(9-11-21)18(22)17(19)15-6-4-3-5-7-15/h3-7,12,17H,8-11,19H2,1-2H3
InChIKeyGKSCHTWQANOTJE-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.90
Rot. Bonds4

About 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone

2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone (PubChem CID 119307450) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
PubChem CID119307450
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)C(N)c3ccccc3)CC2)c(C)s1
InChIInChI=1S/C18H23N3O3S2/c1-13-12-16(14(2)25-13)26(23,24)21-10-8-20(9-11-21)18(22)17(19)15-6-4-3-5-7-15/h3-7,12,17H,8-11,19H2,1-2H3
InChIKeyGKSCHTWQANOTJE-UHFFFAOYSA-N
XLogP1.90
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-(oxiran-2-yl)methanone
CID 154879885
4-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119307459
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-2-phenylethanone
CID 104897697
1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 60592066
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
CID 86955690
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-amine
CID 43556372
(E)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 60592003
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119755849
(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 60591834

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone (CID 119307450) is 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone is Cc1cc(S(=O)(=O)N2CCN(C(=O)C(N)c3ccccc3)CC2)c(C)s1.
What is the InChIKey of 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is GKSCHTWQANOTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-13-12-16(14(2)25-13)26(23,24)21-10-8-20(9-11-21)18(22)17(19)15-6-4-3-5-7-15/h3-7,12,17H,8-11,19H2,1-2H3.
What are the key properties of 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone?
2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 393.53 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 119307450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).