N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C25H28N4O4S — CID 91434848

IUPACN-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NC(CC#N)Cc4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C25H28N4O4S/c1-19-7-9-22(10-8-19)34(31,32)29-15-12-25(13-16-29)18-23(28-33-25)24(30)27-21(11-14-26)17-20-5-3-2-4-6-20/h2-10,18,21,28H,11-13,15-17H2,1H3,(H,27,30)
InChIKeyFJTITNROSRIUBP-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.58
Rot. Bonds7

About N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 91434848) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID91434848
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NC(CC#N)Cc4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C25H28N4O4S/c1-19-7-9-22(10-8-19)34(31,32)29-15-12-25(13-16-29)18-23(28-33-25)24(30)27-21(11-14-26)17-20-5-3-2-4-6-20/h2-10,18,21,28H,11-13,15-17H2,1H3,(H,27,30)
InChIKeyFJTITNROSRIUBP-UHFFFAOYSA-N
XLogP2.58
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 91434848) is N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC3(C=C(C(=O)NC(CC#N)Cc4ccccc4)NO3)CC2)cc1.
What is the InChIKey of N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is FJTITNROSRIUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-19-7-9-22(10-8-19)34(31,32)29-15-12-25(13-16-29)18-23(28-33-25)24(30)27-21(11-14-26)17-20-5-3-2-4-6-20/h2-10,18,21,28H,11-13,15-17H2,1H3,(H,27,30).
What are the key properties of N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-3-phenylpropan-2-yl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 91434848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).