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

C22H24ClFN4O4S2 — CID 91348190

IUPAC[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24ClFN4O4S2/c23-19-5-6-20(33-19)34(30,31)28-9-7-22(8-10-28)15-18(25-32-22)21(29)27-13-11-26(12-14-27)17-3-1-16(24)2-4-17/h1-6,15,25H,7-14H2
InChIKeyILJUOANMBVCUJC-UHFFFAOYSA-N
MW527.04 g/mol
LogP2.83
Rot. Bonds4

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

[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 91348190) has the molecular formula C22H24ClFN4O4S2 and a molecular weight of 527.04 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-(4-fluorophenyl)piperazin-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-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID91348190
Molecular FormulaC22H24ClFN4O4S2
Molecular Weight527.04 g/mol
Exact Mass526.09
IUPAC Name[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24ClFN4O4S2/c23-19-5-6-20(33-19)34(30,31)28-9-7-22(8-10-28)15-18(25-32-22)21(29)27-13-11-26(12-14-27)17-3-1-16(24)2-4-17/h1-6,15,25H,7-14H2
InChIKeyILJUOANMBVCUJC-UHFFFAOYSA-N
XLogP2.83
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.04
LogP ≤ 52.83
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-(4-fluorophenyl)piperazin-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-(4-fluorophenyl)piperazin-1-yl]methanone (CID 91348190) is [8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(4-fluorophenyl)piperazin-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-(4-fluorophenyl)piperazin-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-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1)N1CCN(c2ccc(F)cc2)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-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is ILJUOANMBVCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S2/c23-19-5-6-20(33-19)34(30,31)28-9-7-22(8-10-28)15-18(25-32-22)21(29)27-13-11-26(12-14-27)17-3-1-16(24)2-4-17/h1-6,15,25H,7-14H2.
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-(4-fluorophenyl)piperazin-1-yl]methanone?
[8-(5-chlorothiophen-2-yl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 527.04 g/mol, XLogP of 2.83, 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-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91348190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).