[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

C27H22N2O6S2 — CID 3540946

IUPAC[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(=O)c1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1
InChIInChI=1S/C27H22N2O6S2/c1-18(30)20-11-7-12-21(17-20)28-26(31)25(19-9-3-2-4-10-19)35-27(32)22-13-5-6-14-23(22)29-37(33,34)24-15-8-16-36-24/h2-17,25,29H,1H3,(H,28,31)
InChIKeyNXMSBWZPDMYQRQ-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.29
Rot. Bonds9

About [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 3540946) has the molecular formula C27H22N2O6S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID3540946
Molecular FormulaC27H22N2O6S2
Molecular Weight534.62 g/mol
Exact Mass534.09
IUPAC Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(=O)c1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1
InChIInChI=1S/C27H22N2O6S2/c1-18(30)20-11-7-12-21(17-20)28-26(31)25(19-9-3-2-4-10-19)35-27(32)22-13-5-6-14-23(22)29-37(33,34)24-15-8-16-36-24/h2-17,25,29H,1H3,(H,28,31)
InChIKeyNXMSBWZPDMYQRQ-UHFFFAOYSA-N
XLogP5.29
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 3540946) is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is CC(=O)c1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is NXMSBWZPDMYQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S2/c1-18(30)20-11-7-12-21(17-20)28-26(31)25(19-9-3-2-4-10-19)35-27(32)22-13-5-6-14-23(22)29-37(33,34)24-15-8-16-36-24/h2-17,25,29H,1H3,(H,28,31).
What are the key properties of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 534.62 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 3540946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).