N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide

C33H33F4N3O5S — CID 68611038

IUPACN-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide
SMILESCOc1cccc(CNS(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccc(F)cc3)[C@@H](O)CNCc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C33H33F4N3O5S/c1-45-28-9-3-6-24(16-28)20-39-46(43,44)29-10-4-7-25(18-29)32(42)40-30(17-22-11-13-27(34)14-12-22)31(41)21-38-19-23-5-2-8-26(15-23)33(35,36)37/h2-16,18,30-31,38-39,41H,17,19-21H2,1H3,(H,40,42)/t30-,31-/m0/s1
InChIKeyKOWHXFLKUSEENT-CONSDPRKSA-N
MW659.70 g/mol
LogP4.82
Rot. Bonds14

About N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide

N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide (PubChem CID 68611038) has the molecular formula C33H33F4N3O5S and a molecular weight of 659.70 g/mol. Its IUPAC name is N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide
PubChem CID68611038
Molecular FormulaC33H33F4N3O5S
Molecular Weight659.70 g/mol
Exact Mass659.21
IUPAC NameN-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide
SMILESCOc1cccc(CNS(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccc(F)cc3)[C@@H](O)CNCc3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C33H33F4N3O5S/c1-45-28-9-3-6-24(16-28)20-39-46(43,44)29-10-4-7-25(18-29)32(42)40-30(17-22-11-13-27(34)14-12-22)31(41)21-38-19-23-5-2-8-26(15-23)33(35,36)37/h2-16,18,30-31,38-39,41H,17,19-21H2,1H3,(H,40,42)/t30-,31-/m0/s1
InChIKeyKOWHXFLKUSEENT-CONSDPRKSA-N
XLogP4.82
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.70
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide
CID 21085123
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 68609723
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide
CID 21086343
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
3-[(4-fluorophenyl)sulfonylamino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 68609183
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-[3-(trifluoromethyl)phenyl]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68611631
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
3-[(4-fluorophenyl)methylsulfamoyl]-N-propan-2-ylbenzamide
CID 109062141
3-acetyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 2442733
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 68608754
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 68608969

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide?
The IUPAC name of N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide (CID 68611038) is N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide.
What is the SMILES notation for N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide?
The canonical SMILES for N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide is COc1cccc(CNS(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccc(F)cc3)[C@@H](O)CNCc3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide?
The InChIKey is KOWHXFLKUSEENT-CONSDPRKSA-N. The full InChI is InChI=1S/C33H33F4N3O5S/c1-45-28-9-3-6-24(16-28)20-39-46(43,44)29-10-4-7-25(18-29)32(42)40-30(17-22-11-13-27(34)14-12-22)31(41)21-38-19-23-5-2-8-26(15-23)33(35,36)37/h2-16,18,30-31,38-39,41H,17,19-21H2,1H3,(H,40,42)/t30-,31-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide?
N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide has a molecular weight of 659.70 g/mol, XLogP of 4.82, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide is sourced from PubChem (CID 68611038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).