8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C26H26ClN3O4S2 — CID 90733408

IUPAC8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCC(c1ccccc1)c1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1
InChIInChI=1S/C26H26ClN3O4S2/c27-23-11-12-24(35-23)36(32,33)30-15-13-26(14-16-30)17-22(29-34-26)25(31)28-18-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21,29H,13-16,18H2,(H,28,31)
InChIKeyFEMRHWNRTDKFCI-UHFFFAOYSA-N
MW544.10 g/mol
LogP4.29
Rot. Bonds7

About 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90733408) has the molecular formula C26H26ClN3O4S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90733408
Molecular FormulaC26H26ClN3O4S2
Molecular Weight544.10 g/mol
Exact Mass543.11
IUPAC Name8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCC(c1ccccc1)c1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1
InChIInChI=1S/C26H26ClN3O4S2/c27-23-11-12-24(35-23)36(32,33)30-15-13-26(14-16-30)17-22(29-34-26)25(31)28-18-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21,29H,13-16,18H2,(H,28,31)
InChIKeyFEMRHWNRTDKFCI-UHFFFAOYSA-N
XLogP4.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90733408) is 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCC(c1ccccc1)c1ccccc1)C1=CC2(CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)ON1.
What is the InChIKey of 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is FEMRHWNRTDKFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S2/c27-23-11-12-24(35-23)36(32,33)30-15-13-26(14-16-30)17-22(29-34-26)25(31)28-18-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,21,29H,13-16,18H2,(H,28,31).
What are the key properties of 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 544.10 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chlorothiophen-2-yl)sulfonyl-N-(2,2-diphenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90733408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).