2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene

C24H22F3N3O5S — CID 175113294

IUPAC2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
SMILESNC(=O)CCCN(c1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1O)S(=O)O
InChIInChI=1S/C24H22F3N3O5S/c25-24(26,27)18-9-7-16(8-10-18)15-3-5-17(6-4-15)23(33)29-19-11-12-21(31)20(14-19)30(36(34)35)13-1-2-22(28)32/h3-12,14,31H,1-2,13H2,(H2,28,32)(H,29,33)(H,34,35)
InChIKeyGHFQSZQSNQNLEE-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.54
Rot. Bonds9

About 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene

2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene (PubChem CID 175113294) has the molecular formula C24H22F3N3O5S and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
PubChem CID175113294
Molecular FormulaC24H22F3N3O5S
Molecular Weight521.52 g/mol
Exact Mass521.12
IUPAC Name2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
SMILESNC(=O)CCCN(c1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1O)S(=O)O
InChIInChI=1S/C24H22F3N3O5S/c25-24(26,27)18-9-7-16(8-10-18)15-3-5-17(6-4-15)23(33)29-19-11-12-21(31)20(14-19)30(36(34)35)13-1-2-22(28)32/h3-12,14,31H,1-2,13H2,(H2,28,32)(H,29,33)(H,34,35)
InChIKeyGHFQSZQSNQNLEE-UHFFFAOYSA-N
XLogP4.54
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.54
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

2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175391211
1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175109820
1-[2-[2-hydroxy-N-sulfino-5-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]-4-methylpiperazine
CID 175109812
1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene
CID 175108084
3-(4-carbamoylphenyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 151068564
3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 139392279
N-[3-(2H-tetrazol-5-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 9404095
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
N-[4-(trifluoromethyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 29406369
[4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 11623295
4-oxo-4-[4-(trifluoromethyl)phenyl]butanamide
CID 142703913
N'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
The IUPAC name of 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene (CID 175113294) is 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene is NC(=O)CCCN(c1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1O)S(=O)O.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
The InChIKey is GHFQSZQSNQNLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5S/c25-24(26,27)18-9-7-16(8-10-18)15-3-5-17(6-4-15)23(33)29-19-11-12-21(31)20(14-19)30(36(34)35)13-1-2-22(28)32/h3-12,14,31H,1-2,13H2,(H2,28,32)(H,29,33)(H,34,35).
What are the key properties of 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene has a molecular weight of 521.52 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene is sourced from PubChem (CID 175113294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).