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

C23H22F3N3O6S2 — CID 175109820

IUPAC1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
SMILESCS(=O)(=O)NCCN(c1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1O)S(=O)O
InChIInChI=1S/C23H22F3N3O6S2/c1-37(34,35)27-12-13-29(36(32)33)20-14-19(10-11-21(20)30)28-22(31)17-4-2-15(3-5-17)16-6-8-18(9-7-16)23(24,25)26/h2-11,14,27,30H,12-13H2,1H3,(H,28,31)(H,32,33)
InChIKeyNKDKBNPZFASMSV-UHFFFAOYSA-N
MW557.57 g/mol
LogP3.82
Rot. Bonds9

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

1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene (PubChem CID 175109820) has the molecular formula C23H22F3N3O6S2 and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene.

Molecular Properties

Compound Name1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
PubChem CID175109820
Molecular FormulaC23H22F3N3O6S2
Molecular Weight557.57 g/mol
Exact Mass557.09
IUPAC Name1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
SMILESCS(=O)(=O)NCCN(c1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1O)S(=O)O
InChIInChI=1S/C23H22F3N3O6S2/c1-37(34,35)27-12-13-29(36(32)33)20-14-19(10-11-21(20)30)28-22(31)17-4-2-15(3-5-17)16-6-8-18(9-7-16)23(24,25)26/h2-11,14,27,30H,12-13H2,1H3,(H,28,31)(H,32,33)
InChIKeyNKDKBNPZFASMSV-UHFFFAOYSA-N
XLogP3.82
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
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
1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene
CID 175108084
N-[3-(diethylsulfamoyl)-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 7688995
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
N-[2-(methanesulfonamido)ethyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113061531
N-(3,5-dibromo-4-hydroxyphenyl)-4-(trifluoromethyl)benzamide
CID 25222880
4-[3-[bis(methylsulfonyl)amino]-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 58639617
N-[2-[N-methylsulfonyl-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 113070952
3-methyl-5-sulfamoyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 110678136
1-boronooxy-4-[[4-hydroxy-3-[methyl(sulfinato)amino]phenyl]carbamoyl]-2-(methanesulfonamido)benzene
CID 91141158

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
The IUPAC name of 1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene (CID 175109820) is 1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene.
What is the SMILES notation for 1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
The canonical SMILES for 1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene is CS(=O)(=O)NCCN(c1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1O)S(=O)O.
What is the InChIKey of 1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
The InChIKey is NKDKBNPZFASMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O6S2/c1-37(34,35)27-12-13-29(36(32)33)20-14-19(10-11-21(20)30)28-22(31)17-4-2-15(3-5-17)16-6-8-18(9-7-16)23(24,25)26/h2-11,14,27,30H,12-13H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene?
1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene has a molecular weight of 557.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene is sourced from PubChem (CID 175109820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).