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

C24H29N3O4S — CID 90856305

IUPACN-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2=CC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ON2)cc1
InChIInChI=1S/C24H29N3O4S/c1-17-4-8-20(9-5-17)19(3)25-23(28)22-16-24(31-26-22)12-14-27(15-13-24)32(29,30)21-10-6-18(2)7-11-21/h4-11,16,19,26H,12-15H2,1-3H3,(H,25,28)
InChIKeyJAFDGWUKGSGQAB-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.12
Rot. Bonds5

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

N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90856305) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90856305
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESCc1ccc(C(C)NC(=O)C2=CC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ON2)cc1
InChIInChI=1S/C24H29N3O4S/c1-17-4-8-20(9-5-17)19(3)25-23(28)22-16-24(31-26-22)12-14-27(15-13-24)32(29,30)21-10-6-18(2)7-11-21/h4-11,16,19,26H,12-15H2,1-3H3,(H,25,28)
InChIKeyJAFDGWUKGSGQAB-UHFFFAOYSA-N
XLogP3.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N1-(4-methylbenzyl)-N2-(2-(1-tosylpiperidin-2-yl)ethyl)oxalamide
CID 16829694
2-(3-Benzenesulfonamido-6-methyl-2-oxo-1,2-dihydropyridin-1-YL)-N-(1-phenylethyl)acetamide
CID 53161432
2-(3-Benzenesulfonamido-6-methyl-2-oxo-1,2-dihydropyridin-1-YL)-N-[(4-methylphenyl)methyl]acetamide
CID 53161440
N-Benzyl-2-[6-methyl-3-(4-methylbenzenesulfonamido)-2-oxo-1,2-dihydropyridin-1-YL]acetamide
CID 53161469
2-[6-Methyl-3-(4-methylbenzenesulfonamido)-2-oxo-1,2-dihydropyridin-1-YL]-N-(1-phenylethyl)acetamide
CID 53161472
2-(3-Benzenesulfonamido-6-methyl-2-oxo-1,2-dihydropyridin-1-YL)-N-[(2,5-dimethylphenyl)methyl]acetamide
CID 91903220
N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91178972
N-[2-(dimethylamino)ethyl]-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91197085
N-(2-acetamidoethyl)-8-(5-fluoro-2-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91206587
8-(4-fluorophenyl)sulfonyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91302575
8-(4-fluorophenyl)sulfonyl-N-[1-(4-nitrophenyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91358612
8-(4-fluorophenyl)sulfonyl-N-(3-phenylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91410672

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90856305) is N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is Cc1ccc(C(C)NC(=O)C2=CC3(CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ON2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is JAFDGWUKGSGQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-17-4-8-20(9-5-17)19(3)25-23(28)22-16-24(31-26-22)12-14-27(15-13-24)32(29,30)21-10-6-18(2)7-11-21/h4-11,16,19,26H,12-15H2,1-3H3,(H,25,28).
What are the key properties of N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90856305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).