1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone

C27H32N4O5S — CID 10186503

IUPAC1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CC(C(=O)N2CCN(C(=O)Cc4ccccc4)CC2)=NO3)cc1
InChIInChI=1S/C27H32N4O5S/c1-21-7-9-23(10-8-21)37(34,35)31-13-11-27(12-14-31)20-24(28-36-27)26(33)30-17-15-29(16-18-30)25(32)19-22-5-3-2-4-6-22/h2-10H,11-20H2,1H3
InChIKeyMYTPKHMBCLTSCI-UHFFFAOYSA-N
MW524.64 g/mol
LogP2.21
Rot. Bonds5

About 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone

1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 10186503) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone
PubChem CID10186503
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CC(C(=O)N2CCN(C(=O)Cc4ccccc4)CC2)=NO3)cc1
InChIInChI=1S/C27H32N4O5S/c1-21-7-9-23(10-8-21)37(34,35)31-13-11-27(12-14-31)20-24(28-36-27)26(33)30-17-15-29(16-18-30)25(32)19-22-5-3-2-4-6-22/h2-10H,11-20H2,1H3
InChIKeyMYTPKHMBCLTSCI-UHFFFAOYSA-N
XLogP2.21
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone (CID 10186503) is 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone is Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC(C(=O)N2CCN(C(=O)Cc4ccccc4)CC2)=NO3)cc1.
What is the InChIKey of 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is MYTPKHMBCLTSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-21-7-9-23(10-8-21)37(34,35)31-13-11-27(12-14-31)20-24(28-36-27)26(33)30-17-15-29(16-18-30)25(32)19-22-5-3-2-4-6-22/h2-10H,11-20H2,1H3.
What are the key properties of 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone?
1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 524.64 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 10186503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).