[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone

C22H25ClN4O4S2 — CID 91395158

IUPAC[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H25ClN4O4S2/c23-19-6-7-20(32-19)33(29,30)27-10-8-22(9-11-27)16-18(24-31-22)21(28)26-14-12-25(13-15-26)17-4-2-1-3-5-17/h1-7,16,24H,8-15H2
InChIKeyOUBAZPVWHACAJN-UHFFFAOYSA-N
MW509.05 g/mol
LogP2.69
Rot. Bonds4

About [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone

[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 91395158) has the molecular formula C22H25ClN4O4S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID91395158
Molecular FormulaC22H25ClN4O4S2
Molecular Weight509.05 g/mol
Exact Mass508.10
IUPAC Name[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H25ClN4O4S2/c23-19-6-7-20(32-19)33(29,30)27-10-8-22(9-11-27)16-18(24-31-22)21(28)26-14-12-25(13-15-26)17-4-2-1-3-5-17/h1-7,16,24H,8-15H2
InChIKeyOUBAZPVWHACAJN-UHFFFAOYSA-N
XLogP2.69
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 91395158) is [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is OUBAZPVWHACAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S2/c23-19-6-7-20(32-19)33(29,30)27-10-8-22(9-11-27)16-18(24-31-22)21(28)26-14-12-25(13-15-26)17-4-2-1-3-5-17/h1-7,16,24H,8-15H2.
What are the key properties of [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 509.05 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 91395158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).