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

C29H29Cl2N3O4S — CID 90828477

IUPAC8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NC(Cc1ccccc1)Cc1ccccc1)C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1
InChIInChI=1S/C29H29Cl2N3O4S/c30-23-11-12-25(31)27(19-23)39(36,37)34-15-13-29(14-16-34)20-26(33-38-29)28(35)32-24(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-12,19-20,24,33H,13-18H2,(H,32,35)
InChIKeyXYSCEIDRNDHRNS-UHFFFAOYSA-N
MW586.54 g/mol
LogP4.91
Rot. Bonds8

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

8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90828477) has the molecular formula C29H29Cl2N3O4S and a molecular weight of 586.54 g/mol. Its IUPAC name is 8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90828477
Molecular FormulaC29H29Cl2N3O4S
Molecular Weight586.54 g/mol
Exact Mass585.13
IUPAC Name8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NC(Cc1ccccc1)Cc1ccccc1)C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1
InChIInChI=1S/C29H29Cl2N3O4S/c30-23-11-12-25(31)27(19-23)39(36,37)34-15-13-29(14-16-34)20-26(33-38-29)28(35)32-24(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-12,19-20,24,33H,13-18H2,(H,32,35)
InChIKeyXYSCEIDRNDHRNS-UHFFFAOYSA-N
XLogP4.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90828477) is 8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NC(Cc1ccccc1)Cc1ccccc1)C1=CC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)ON1.
What is the InChIKey of 8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is XYSCEIDRNDHRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4S/c30-23-11-12-25(31)27(19-23)39(36,37)34-15-13-29(14-16-34)20-26(33-38-29)28(35)32-24(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-12,19-20,24,33H,13-18H2,(H,32,35).
What are the key properties of 8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 586.54 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dichlorophenyl)sulfonyl-N-(1,3-diphenylpropan-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90828477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).