2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide

C23H28N4O5S — CID 4968783

IUPAC2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide
SMILESCCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N4O5S/c1-2-27(14-21(28)24-18-12-13-33(31,32)16-18)15-22(29)26-20-11-7-6-10-19(20)23(30)25-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyWQSVRNIAHDFIHA-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.50
Rot. Bonds9

About 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide

2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide (PubChem CID 4968783) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide
PubChem CID4968783
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide
SMILESCCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)CC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N4O5S/c1-2-27(14-21(28)24-18-12-13-33(31,32)16-18)15-22(29)26-20-11-7-6-10-19(20)23(30)25-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,24,28)(H,25,30)(H,26,29)
InChIKeyWQSVRNIAHDFIHA-UHFFFAOYSA-N
XLogP1.50
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 4968344
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2549104
2-anilino-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 27710336
2-anilino-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylacetamide
CID 119681738
2-[(2-bromobenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 95574617
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[(3-methylphenyl)methyl]amino]acetamide
CID 26512857
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[ethyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetamide
CID 31479026
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzoic acid
CID 61182882
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[2-oxo-2-(3-phenoxyanilino)ethyl]amino]acetamide
CID 55849999
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[(1-phenyltetrazol-5-yl)methyl]amino]acetamide
CID 47010898
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide?
The IUPAC name of 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide (CID 4968783) is 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide?
The canonical SMILES for 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide is CCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)CC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide?
The InChIKey is WQSVRNIAHDFIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-2-27(14-21(28)24-18-12-13-33(31,32)16-18)15-22(29)26-20-11-7-6-10-19(20)23(30)25-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,24,28)(H,25,30)(H,26,29).
What are the key properties of 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide?
2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide has a molecular weight of 472.57 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-ethylamino]acetyl]amino]-N-phenylbenzamide is sourced from PubChem (CID 4968783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).