butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate

C27H28N2O5S — CID 18903375

IUPACbutyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)c3cccc(OC)c3)c2)cc1
InChIInChI=1S/C27H28N2O5S/c1-3-4-15-34-27(32)19-11-13-21(14-12-19)28-25(30)18-35-24-10-6-8-22(17-24)29-26(31)20-7-5-9-23(16-20)33-2/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyGJKHQFLJCRARSA-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.64
Rot. Bonds11

About butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate

butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate (PubChem CID 18903375) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
PubChem CID18903375
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Namebutyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)c3cccc(OC)c3)c2)cc1
InChIInChI=1S/C27H28N2O5S/c1-3-4-15-34-27(32)19-11-13-21(14-12-19)28-25(30)18-35-24-10-6-8-22(17-24)29-26(31)20-7-5-9-23(16-20)33-2/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyGJKHQFLJCRARSA-UHFFFAOYSA-N
XLogP5.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.64
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
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
3-methoxy-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22777789
N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907967
ethyl 4-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-3-oxobutanoate
CID 19318477
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22782821
N-[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 19299539
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19310344
N-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 23095520
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19306024
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate (CID 18903375) is butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2cccc(NC(=O)c3cccc(OC)c3)c2)cc1.
What is the InChIKey of butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
The InChIKey is GJKHQFLJCRARSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-4-15-34-27(32)19-11-13-21(14-12-19)28-25(30)18-35-24-10-6-8-22(17-24)29-26(31)20-7-5-9-23(16-20)33-2/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate?
butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate has a molecular weight of 492.60 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 18903375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).