ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate

C27H28N2O4S — CID 18907153

IUPACethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C27H28N2O4S/c1-4-24(26(31)28-21-15-13-20(14-16-21)27(32)33-5-2)34-23-8-6-7-22(17-23)29-25(30)19-11-9-18(3)10-12-19/h6-17,24H,4-5H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyKMDNGKGCBUVPSR-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.93
Rot. Bonds9

About ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate

ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate (PubChem CID 18907153) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
PubChem CID18907153
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Nameethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C27H28N2O4S/c1-4-24(26(31)28-21-15-13-20(14-16-21)27(32)33-5-2)34-23-8-6-7-22(17-23)29-25(30)19-11-9-18(3)10-12-19/h6-17,24H,4-5H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyKMDNGKGCBUVPSR-UHFFFAOYSA-N
XLogP5.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate with MolForge

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Related Compounds

N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
2-hydroxy-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907189
2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907176
ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18905713
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 19299003
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906879
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 19299009
N-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907137

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate (CID 18907153) is ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate?
The InChIKey is KMDNGKGCBUVPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-4-24(26(31)28-21-15-13-20(14-16-21)27(32)33-5-2)34-23-8-6-7-22(17-23)29-25(30)19-11-9-18(3)10-12-19/h6-17,24H,4-5H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate?
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate has a molecular weight of 476.60 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 18907153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).