butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

C22H26N2O5S — CID 40883460

IUPACbutyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C22H26N2O5S/c1-3-4-13-29-22(27)16-9-11-17(12-10-16)23-20(25)14-30-15-21(26)24-18-7-5-6-8-19(18)28-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeySUDHSXRVWBPZNY-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.96
Rot. Bonds11

About butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate

butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (PubChem CID 40883460) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
PubChem CID40883460
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namebutyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C22H26N2O5S/c1-3-4-13-29-22(27)16-9-11-17(12-10-16)23-20(25)14-30-15-21(26)24-18-7-5-6-8-19(18)28-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeySUDHSXRVWBPZNY-UHFFFAOYSA-N
XLogP3.96
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

pentyl 4-[(2-methoxyphenyl)carbamoyl]benzoate
CID 91735609
butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732126
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 18289886
butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate
CID 100789605
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetamide
CID 1251511
octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
CID 4550624
butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2468580
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54812902
butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate (CID 40883460) is butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The InChIKey is SUDHSXRVWBPZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-3-4-13-29-22(27)16-9-11-17(12-10-16)23-20(25)14-30-15-21(26)24-18-7-5-6-8-19(18)28-2/h5-12H,3-4,13-15H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate?
butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate has a molecular weight of 430.53 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 40883460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).