2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid

C20H25N3O6S — CID 66491338

IUPAC2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid
SMILESCOCCNC(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)C(=O)O
InChIInChI=1S/C20H25N3O6S/c1-14-3-5-16(6-4-14)23-30(27,28)17-9-7-15(8-10-17)22-19(24)13-18(20(25)26)21-11-12-29-2/h3-10,18,21,23H,11-13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyARTMUCYHGHPPDC-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.81
Rot. Bonds11

About 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid

2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid (PubChem CID 66491338) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid
PubChem CID66491338
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid
SMILESCOCCNC(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)C(=O)O
InChIInChI=1S/C20H25N3O6S/c1-14-3-5-16(6-4-14)23-30(27,28)17-9-7-15(8-10-17)22-19(24)13-18(20(25)26)21-11-12-29-2/h3-10,18,21,23H,11-13H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyARTMUCYHGHPPDC-UHFFFAOYSA-N
XLogP1.81
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 4581682
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 94841476
3-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 94830981
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
(2S)-2-[2-(benzylamino)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
CID 7590858
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-phenylacetamide
CID 22776004
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
N-[4-[[4-(4-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986068
(2R)-2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7422087
2-(3-methoxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 18581017

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid (CID 66491338) is 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid is COCCNC(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)C(=O)O.
What is the InChIKey of 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid?
The InChIKey is ARTMUCYHGHPPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-14-3-5-16(6-4-14)23-30(27,28)17-9-7-15(8-10-17)22-19(24)13-18(20(25)26)21-11-12-29-2/h3-10,18,21,23H,11-13H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid?
2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid has a molecular weight of 435.50 g/mol, XLogP of 1.81, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-4-[4-[(4-methylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 66491338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).