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

C25H28N4O4S — CID 123532088

IUPACN-benzyl-N-(2-cyanoethyl)-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)N(CCC#N)Cc4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C25H28N4O4S/c1-20-8-10-22(11-9-20)34(31,32)29-16-12-25(13-17-29)18-23(27-33-25)24(30)28(15-5-14-26)19-21-6-3-2-4-7-21/h2-4,6-11,18,27H,5,12-13,15-17,19H2,1H3
InChIKeyQDCHPDYAOMGJMX-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.88
Rot. Bonds7

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

N-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 123532088) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID123532088
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-benzyl-N-(2-cyanoethyl)-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)N(CCC#N)Cc4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C25H28N4O4S/c1-20-8-10-22(11-9-20)34(31,32)29-16-12-25(13-17-29)18-23(27-33-25)24(30)28(15-5-14-26)19-21-6-3-2-4-7-21/h2-4,6-11,18,27H,5,12-13,15-17,19H2,1H3
InChIKeyQDCHPDYAOMGJMX-UHFFFAOYSA-N
XLogP2.88
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 123532088) is N-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-benzyl-N-(2-cyanoethyl)-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)N(CCC#N)Cc4ccccc4)NO3)CC2)cc1.
What is the InChIKey of N-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is QDCHPDYAOMGJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-20-8-10-22(11-9-20)34(31,32)29-16-12-25(13-17-29)18-23(27-33-25)24(30)28(15-5-14-26)19-21-6-3-2-4-7-21/h2-4,6-11,18,27H,5,12-13,15-17,19H2,1H3.
What are the key properties of N-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-benzyl-N-(2-cyanoethyl)-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 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-cyanoethyl)-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 123532088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).