N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

C26H28N2O4S — CID 18903647

IUPACN-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCCCOc1ccc(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-4-16-32-23-14-10-20(11-15-23)27-25(29)18-33-24-7-5-6-21(17-24)28-26(30)19-8-12-22(31-2)13-9-19/h5-15,17H,3-4,16,18H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyXSGRHUXRMBJSMM-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.86
Rot. Bonds11

About N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18903647) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18903647
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCCCOc1ccc(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C26H28N2O4S/c1-3-4-16-32-23-14-10-20(11-15-23)27-25(29)18-33-24-7-5-6-21(17-24)28-26(30)19-8-12-22(31-2)13-9-19/h5-15,17H,3-4,16,18H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyXSGRHUXRMBJSMM-UHFFFAOYSA-N
XLogP5.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907967
butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18903375
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903665
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906516
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
3-methoxy-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22777789
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
4-butoxy-N-[3-(hexanoylamino)phenyl]benzamide
CID 26161284
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310616

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (CID 18903647) is N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is CCCCOc1ccc(NC(=O)CSc2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is XSGRHUXRMBJSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-3-4-16-32-23-14-10-20(11-15-23)27-25(29)18-33-24-7-5-6-21(17-24)28-26(30)19-8-12-22(31-2)13-9-19/h5-15,17H,3-4,16,18H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 464.59 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18903647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).