2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene

C24H22F3N3O5S — CID 175391211

IUPAC2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
SMILESCC(=O)NCCN(c1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1O)S(=O)O
InChIInChI=1S/C24H22F3N3O5S/c1-15(31)28-12-13-30(36(34)35)21-14-20(10-11-22(21)32)29-23(33)18-4-2-16(3-5-18)17-6-8-19(9-7-17)24(25,26)27/h2-11,14,32H,12-13H2,1H3,(H,28,31)(H,29,33)(H,34,35)
InChIKeyYVBCATCNCSDJSA-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.41
Rot. Bonds8

About 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene

2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene (PubChem CID 175391211) has the molecular formula C24H22F3N3O5S and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene.

Molecular Properties

Compound Name2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
PubChem CID175391211
Molecular FormulaC24H22F3N3O5S
Molecular Weight521.52 g/mol
Exact Mass521.12
IUPAC Name2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
SMILESCC(=O)NCCN(c1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1O)S(=O)O
InChIInChI=1S/C24H22F3N3O5S/c1-15(31)28-12-13-30(36(34)35)21-14-20(10-11-22(21)32)29-23(33)18-4-2-16(3-5-18)17-6-8-19(9-7-17)24(25,26)27/h2-11,14,32H,12-13H2,1H3,(H,28,31)(H,29,33)(H,34,35)
InChIKeyYVBCATCNCSDJSA-UHFFFAOYSA-N
XLogP4.41
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175109820
2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175113294
1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine
CID 175109812
N-(2-acetamidoethyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 134803671
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene
CID 175108084
N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720
1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
CID 175111184
N-[4-(2-methoxyethylamino)phenyl]-4-(trifluoromethyl)benzamide
CID 112980946
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
The IUPAC name of 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene (CID 175391211) is 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene.
What is the SMILES notation for 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
The canonical SMILES for 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene is CC(=O)NCCN(c1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1O)S(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
The InChIKey is YVBCATCNCSDJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5S/c1-15(31)28-12-13-30(36(34)35)21-14-20(10-11-22(21)32)29-23(33)18-4-2-16(3-5-18)17-6-8-19(9-7-17)24(25,26)27/h2-11,14,32H,12-13H2,1H3,(H,28,31)(H,29,33)(H,34,35).
What are the key properties of 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene has a molecular weight of 521.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene is sourced from PubChem (CID 175391211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).