(4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

About (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 41155646) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name	(4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID	41155646
Molecular Formula	C22H24N4O5S2
Molecular Weight	488.59 g/mol
Exact Mass	488.12
IUPAC Name	(4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILES	O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChI	InChI=1S/C22H24N4O5S2/c27-19(24-10-12-25(13-11-24)33(30,31)16-5-2-1-3-6-16)15-26-20(28)22(23-21(26)29)9-4-7-18-17(22)8-14-32-18/h1-3,5-6,8,14H,4,7,9-13,15H2,(H,23,29)/t22-/m0/s1
InChIKey	ZBJABLRQURPMBZ-QFIPXVFZSA-N
XLogP	1.36
TPSA	107.10 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The IUPAC name of (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 41155646) is (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

The InChIKey is ZBJABLRQURPMBZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c27-19(24-10-12-25(13-11-24)33(30,31)16-5-2-1-3-6-16)15-26-20(28)22(23-21(26)29)9-4-7-18-17(22)8-14-32-18/h1-3,5-6,8,14H,4,7,9-13,15H2,(H,23,29)/t22-/m0/s1.

What are the key properties of (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?

(4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 488.59 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 41155646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).