N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C29H35NO5S — CID 21048123

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c1
InChIInChI=1S/C29H35NO5S/c1-7-36(33,34)21-9-10-25(31)24(17-21)30-27(32)26-11-8-20(35-26)15-19-16-23-22(14-18(19)2)28(3,4)12-13-29(23,5)6/h8-11,14,16-17,31H,7,12-13,15H2,1-6H3,(H,30,32)
InChIKeyPRDCEMCOEVMGLR-UHFFFAOYSA-N
MW509.67 g/mol
LogP6.28
Rot. Bonds6

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21048123) has the molecular formula C29H35NO5S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21048123
Molecular FormulaC29H35NO5S
Molecular Weight509.67 g/mol
Exact Mass509.22
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c1
InChIInChI=1S/C29H35NO5S/c1-7-36(33,34)21-9-10-25(31)24(17-21)30-27(32)26-11-8-20(35-26)15-19-16-23-22(14-18(19)2)28(3,4)12-13-29(23,5)6/h8-11,14,16-17,31H,7,12-13,15H2,1-6H3,(H,30,32)
InChIKeyPRDCEMCOEVMGLR-UHFFFAOYSA-N
XLogP6.28
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047410
N-[2-(2-hydroxyethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046960
N-(2-carbamoylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047261
[3-hydroxy-2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]phenyl] 5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxylate
CID 21045565
N-[2-(benzylcarbamoyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047255
N-(2,4-dichloro-6-methylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047138
N-(2-cyano-4,5-dimethoxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047296
N-(4,6-dimethoxypyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047840
N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047595
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21045848
N-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047206
N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 58696848

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21048123) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is PRDCEMCOEVMGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5S/c1-7-36(33,34)21-9-10-25(31)24(17-21)30-27(32)26-11-8-20(35-26)15-19-16-23-22(14-18(19)2)28(3,4)12-13-29(23,5)6/h8-11,14,16-17,31H,7,12-13,15H2,1-6H3,(H,30,32).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 509.67 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21048123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).