1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone

C18H22ClN3O3S2 — CID 112796511

IUPAC1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone
SMILESCC(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1
InChIInChI=1S/C18H22ClN3O3S2/c1-14(15-5-3-2-4-6-15)20-13-17(23)21-9-11-22(12-10-21)27(24,25)18-8-7-16(19)26-18/h2-8,14,20H,9-13H2,1H3
InChIKeyGQXKTOSZIUFGJO-UHFFFAOYSA-N
MW427.98 g/mol
LogP2.59
Rot. Bonds6

About 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone

1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone (PubChem CID 112796511) has the molecular formula C18H22ClN3O3S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone.

Molecular Properties

Compound Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone
PubChem CID112796511
Molecular FormulaC18H22ClN3O3S2
Molecular Weight427.98 g/mol
Exact Mass427.08
IUPAC Name1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone
SMILESCC(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1
InChIInChI=1S/C18H22ClN3O3S2/c1-14(15-5-3-2-4-6-15)20-13-17(23)21-9-11-22(12-10-21)27(24,25)18-8-7-16(19)26-18/h2-8,14,20H,9-13H2,1H3
InChIKeyGQXKTOSZIUFGJO-UHFFFAOYSA-N
XLogP2.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-pyridin-2-ylethylamino)ethanone
CID 112801113
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 26679152
1-(5-chlorothiophen-2-yl)sulfonyl-4-phenyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 41070987
(1R)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248165
(1S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248163
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-methyl-N-(1-phenylethyl)acetamide
CID 55365337
N-[2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-ethoxybenzamide
CID 26679245
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112801006
4-amino-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one
CID 120587011
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
CID 24680207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone?
The IUPAC name of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone (CID 112796511) is 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone.
What is the SMILES notation for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone?
The canonical SMILES for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone is CC(NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone?
The InChIKey is GQXKTOSZIUFGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S2/c1-14(15-5-3-2-4-6-15)20-13-17(23)21-9-11-22(12-10-21)27(24,25)18-8-7-16(19)26-18/h2-8,14,20H,9-13H2,1H3.
What are the key properties of 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone?
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone has a molecular weight of 427.98 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone is sourced from PubChem (CID 112796511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).