[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

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

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Related Compounds

Ethyl 3-({[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}amino)benzoate
CID 3237508
Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 2386323
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2465488
Ethyl 3-{[3-(thien-2-ylsulfonyl)propanoyl]amino}benzoate
CID 3241004
Ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate
CID 4027631
ethyl 3-(4-(N,N-bis(2-methoxyethyl)sulfamoyl)benzamido)-5-phenylthiophene-2-carboxylate
CID 4048244
[2-(3-Acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 4220137
[2-(1-Adamantylmethylamino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 4885517
[2-(3,5-Dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 5214641
Ethyl 2-[[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]amino]benzoate
CID 2089420

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).