N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

C27H30N2O5S — CID 18907967

IUPACN-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCCCOc1ccc(NC(=O)CSc2cccc(NC(=O)c3c(OC)cccc3OC)c2)cc1
InChIInChI=1S/C27H30N2O5S/c1-4-5-16-34-21-14-12-19(13-15-21)28-25(30)18-35-22-9-6-8-20(17-22)29-27(31)26-23(32-2)10-7-11-24(26)33-3/h6-15,17H,4-5,16,18H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyMDPFTBSTPBWCSF-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.87
Rot. Bonds12

About N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 18907967) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID18907967
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC NameN-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCCCOc1ccc(NC(=O)CSc2cccc(NC(=O)c3c(OC)cccc3OC)c2)cc1
InChIInChI=1S/C27H30N2O5S/c1-4-5-16-34-21-14-12-19(13-15-21)28-25(30)18-35-22-9-6-8-20(17-22)29-27(31)26-23(32-2)10-7-11-24(26)33-3/h6-15,17H,4-5,16,18H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyMDPFTBSTPBWCSF-UHFFFAOYSA-N
XLogP5.87
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-4-methoxybenzamide
CID 18903647
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907944
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18903375
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907982
2,6-dimethoxy-N-[3-(pentanoylamino)phenyl]benzamide
CID 21229671
N-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906516
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310616
N-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 18905949

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 18907967) is N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is CCCCOc1ccc(NC(=O)CSc2cccc(NC(=O)c3c(OC)cccc3OC)c2)cc1.
What is the InChIKey of N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is MDPFTBSTPBWCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-4-5-16-34-21-14-12-19(13-15-21)28-25(30)18-35-22-9-6-8-20(17-22)29-27(31)26-23(32-2)10-7-11-24(26)33-3/h6-15,17H,4-5,16,18H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 494.61 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 18907967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).