1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid

C26H28N4O7S — CID 10483300

IUPAC1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid
SMILESCOc1cccc(N(CC(=O)Nc2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)S(=O)(=O)O)c2)c1
InChIInChI=1S/C26H28N4O7S/c1-18(38(34,35)36)19-8-6-11-21(14-19)29-26(33)27-16-25(32)30(22-12-7-13-23(15-22)37-2)17-24(31)28-20-9-4-3-5-10-20/h3-15,18H,16-17H2,1-2H3,(H,28,31)(H2,27,29,33)(H,34,35,36)
InChIKeyMZAGZKMHBCVGII-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.44
Rot. Bonds10

About 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid

1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid (PubChem CID 10483300) has the molecular formula C26H28N4O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid
PubChem CID10483300
Molecular FormulaC26H28N4O7S
Molecular Weight540.60 g/mol
Exact Mass540.17
IUPAC Name1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid
SMILESCOc1cccc(N(CC(=O)Nc2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)S(=O)(=O)O)c2)c1
InChIInChI=1S/C26H28N4O7S/c1-18(38(34,35)36)19-8-6-11-21(14-19)29-26(33)27-16-25(32)30(22-12-7-13-23(15-22)37-2)17-24(31)28-20-9-4-3-5-10-20/h3-15,18H,16-17H2,1-2H3,(H,28,31)(H2,27,29,33)(H,34,35,36)
InChIKeyMZAGZKMHBCVGII-UHFFFAOYSA-N
XLogP3.44
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
CID 70260741
N-[2-(3-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996931
2-[[3-(1-methoxyethyl)phenyl]carbamoylamino]-N-[2-(N-methylanilino)-2-oxoethyl]-N-phenylacetamide
CID 14997008
2-(N-ethylanilino)-N-(3-methoxyphenyl)acetamide
CID 51159812
1-(3-methoxyphenyl)-3-(2-phenylpropyl)urea
CID 51328278
N-(3-methoxyphenyl)-2-(N-methylanilino)acetamide
CID 8689446
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3,3-diphenylpropanamide
CID 2594494
N-(3-methoxyphenyl)-2-[methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]acetamide
CID 8555813
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81354995
N-[2-(benzylamino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996884
2-(N-acetyl-3-methylanilino)-N-(3-methoxyphenyl)acetamide
CID 113167583

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid?
The IUPAC name of 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid (CID 10483300) is 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid.
What is the SMILES notation for 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid?
The canonical SMILES for 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid is COc1cccc(N(CC(=O)Nc2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)S(=O)(=O)O)c2)c1.
What is the InChIKey of 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid?
The InChIKey is MZAGZKMHBCVGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7S/c1-18(38(34,35)36)19-8-6-11-21(14-19)29-26(33)27-16-25(32)30(22-12-7-13-23(15-22)37-2)17-24(31)28-20-9-4-3-5-10-20/h3-15,18H,16-17H2,1-2H3,(H,28,31)(H2,27,29,33)(H,34,35,36).
What are the key properties of 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid?
1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid has a molecular weight of 540.60 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(N-(2-anilino-2-oxoethyl)-3-methoxyanilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid is sourced from PubChem (CID 10483300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).