N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide

C24H25F3N2O4S2 — CID 70317472

IUPACN-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide
SMILESCCC(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C24H25F3N2O4S2/c1-2-24(31)28-21(11-16-7-4-3-5-8-16)22(30)15-29(14-17-9-6-10-34-17)35(32,33)23-13-19(26)18(25)12-20(23)27/h3-10,12-13,21-22,30H,2,11,14-15H2,1H3,(H,28,31)
InChIKeyKUXGSTLLSDQUFQ-UHFFFAOYSA-N
MW526.60 g/mol
LogP3.85
Rot. Bonds11

About N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide

N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide (PubChem CID 70317472) has the molecular formula C24H25F3N2O4S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide
PubChem CID70317472
Molecular FormulaC24H25F3N2O4S2
Molecular Weight526.60 g/mol
Exact Mass526.12
IUPAC NameN-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide
SMILESCCC(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C24H25F3N2O4S2/c1-2-24(31)28-21(11-16-7-4-3-5-8-16)22(30)15-29(14-17-9-6-10-34-17)35(32,33)23-13-19(26)18(25)12-20(23)27/h3-10,12-13,21-22,30H,2,11,14-15H2,1H3,(H,28,31)
InChIKeyKUXGSTLLSDQUFQ-UHFFFAOYSA-N
XLogP3.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-(4-acetylphenyl)-N-[(3S)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69123274
(E)-4,4,4-trifluoro-N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfanylamino]butan-2-yl]-3-methylbut-2-enamide
CID 143382883
N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-5-phenylpentan-3-yl]-4-oxoheptanamide
CID 71592952
5-amino-N-ethyl-2,4-difluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61113928
4-(aminomethyl)-N-ethyl-2-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 79179449
N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbut-2-enamide;(E)-N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxopent-2-enamide;N-[(2S,3R)-4-[(2,5-difluoro-4-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-thiophen-2-ylacetamide;3,4-dihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide;trans-(1S,2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]-2-methylcyclohexane-1-carboxamide;2,3,4-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)sulfonyl-(thiophen-2-ylmethyl)amino]-1-phenylbutan-2-yl]benzamide
CID 161090544
4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238358
N-[(2S,3R)-4-[furan-2-ylsulfonyl(2-hydroxypropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58359138
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
2-fluoro-4,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35305554
N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58359231
5-bromo-4-[ethyl(thiophen-2-ylmethyl)sulfamoyl]furan-2-carboxylic acid
CID 62830397

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide?
The IUPAC name of N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide (CID 70317472) is N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide.
What is the SMILES notation for N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide?
The canonical SMILES for N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide is CCC(=O)NC(Cc1ccccc1)C(O)CN(Cc1cccs1)S(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide?
The InChIKey is KUXGSTLLSDQUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O4S2/c1-2-24(31)28-21(11-16-7-4-3-5-8-16)22(30)15-29(14-17-9-6-10-34-17)35(32,33)23-13-19(26)18(25)12-20(23)27/h3-10,12-13,21-22,30H,2,11,14-15H2,1H3,(H,28,31).
What are the key properties of N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide?
N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide has a molecular weight of 526.60 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonylamino]butan-2-yl]propanamide is sourced from PubChem (CID 70317472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).