N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide

C27H30N2O5S — CID 24628595

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cc(C(C)(C)C)ccc2O)cc1OC
InChIInChI=1S/C27H30N2O5S/c1-27(2,3)17-10-12-21(30)20(14-17)29-26(32)19-8-6-7-9-24(19)35-16-25(31)28-18-11-13-22(33-4)23(15-18)34-5/h6-15,30H,16H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyYWFAOLXRNOEXIJ-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.69
Rot. Bonds8

About N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide

N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 24628595) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID24628595
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cc(C(C)(C)C)ccc2O)cc1OC
InChIInChI=1S/C27H30N2O5S/c1-27(2,3)17-10-12-21(30)20(14-17)29-26(32)19-8-6-7-9-24(19)35-16-25(31)28-18-11-13-22(33-4)23(15-18)34-5/h6-15,30H,16H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyYWFAOLXRNOEXIJ-UHFFFAOYSA-N
XLogP5.69
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26086320
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 24628673
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628497
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 24628677
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24648209
N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 43010479
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dimethoxybenzamide
CID 134008779
N-(3,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 18105958
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628261
N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 24628279
N-(3,4-dimethoxyphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 2500878

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide (CID 24628595) is N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide is COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cc(C(C)(C)C)ccc2O)cc1OC.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is YWFAOLXRNOEXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-27(2,3)17-10-12-21(30)20(14-17)29-26(32)19-8-6-7-9-24(19)35-16-25(31)28-18-11-13-22(33-4)23(15-18)34-5/h6-15,30H,16H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide?
N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 494.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 24628595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).