N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide

C27H40FN3O4S — CID 143178236

IUPACN-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide
SMILESCCCCCOc1cc(F)cc(C[C@@H](CCNCCN(C)S(=O)(=O)c2cccc(C)c2)NC(C)=O)c1
InChIInChI=1S/C27H40FN3O4S/c1-5-6-7-15-35-26-19-23(17-24(28)20-26)18-25(30-22(3)32)11-12-29-13-14-31(4)36(33,34)27-10-8-9-21(2)16-27/h8-10,16-17,19-20,25,29H,5-7,11-15,18H2,1-4H3,(H,30,32)/t25-/m1/s1
InChIKeyGNSCRYJLMWAEQQ-RUZDIDTESA-N
MW521.70 g/mol
LogP4.05
Rot. Bonds16

About N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide

N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide (PubChem CID 143178236) has the molecular formula C27H40FN3O4S and a molecular weight of 521.70 g/mol. Its IUPAC name is N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide
PubChem CID143178236
Molecular FormulaC27H40FN3O4S
Molecular Weight521.70 g/mol
Exact Mass521.27
IUPAC NameN-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide
SMILESCCCCCOc1cc(F)cc(C[C@@H](CCNCCN(C)S(=O)(=O)c2cccc(C)c2)NC(C)=O)c1
InChIInChI=1S/C27H40FN3O4S/c1-5-6-7-15-35-26-19-23(17-24(28)20-26)18-25(30-22(3)32)11-12-29-13-14-31(4)36(33,34)27-10-8-9-21(2)16-27/h8-10,16-17,19-20,25,29H,5-7,11-15,18H2,1-4H3,(H,30,32)/t25-/m1/s1
InChIKeyGNSCRYJLMWAEQQ-RUZDIDTESA-N
XLogP4.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.70
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
CID 142242789
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-pentoxyphenyl)propyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 70328647
3-acetyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544493
N-[3-[2-[benzyl(formyl)amino]ethylamino]propyl]acetamide;1-fluoro-3-methyl-5-propoxybenzene
CID 143178370
N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride
CID 142673323
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
CID 168911420
N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 47103944
2-acetamido-3-(3-hexoxyphenyl)propanoic acid
CID 54846799
4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 133153360
N-(2-aminoethyl)-N,3-dimethylbenzenesulfonamide
CID 28707580
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 142242320
N-(2-hydroxypropyl)-N,3-dimethylbenzenesulfonamide
CID 62335007

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide (CID 143178236) is N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide is CCCCCOc1cc(F)cc(C[C@@H](CCNCCN(C)S(=O)(=O)c2cccc(C)c2)NC(C)=O)c1.
What is the InChIKey of N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide?
The InChIKey is GNSCRYJLMWAEQQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H40FN3O4S/c1-5-6-7-15-35-26-19-23(17-24(28)20-26)18-25(30-22(3)32)11-12-29-13-14-31(4)36(33,34)27-10-8-9-21(2)16-27/h8-10,16-17,19-20,25,29H,5-7,11-15,18H2,1-4H3,(H,30,32)/t25-/m1/s1.
What are the key properties of N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide?
N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide has a molecular weight of 521.70 g/mol, XLogP of 4.05, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-fluoro-5-pentoxyphenyl)-4-[2-[methyl-(3-methylphenyl)sulfonylamino]ethylamino]butan-2-yl]acetamide is sourced from PubChem (CID 143178236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).