4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide

C33H34ClF2N3O4S — CID 68608969

IUPAC4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C33H34ClF2N3O4S/c1-2-22-4-3-5-24(14-22)19-37-21-32(40)31(17-25-15-28(35)18-29(36)16-25)39-33(41)26-8-12-30(13-9-26)44(42,43)38-20-23-6-10-27(34)11-7-23/h3-16,18,31-32,37-38,40H,2,17,19-21H2,1H3,(H,39,41)/t31-,32+/m0/s1
InChIKeyOHZDXLQWIRXPOL-AJQTZOPKSA-N
MW642.17 g/mol
LogP5.15
Rot. Bonds14

About 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide

4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (PubChem CID 68608969) has the molecular formula C33H34ClF2N3O4S and a molecular weight of 642.17 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
PubChem CID68608969
Molecular FormulaC33H34ClF2N3O4S
Molecular Weight642.17 g/mol
Exact Mass641.19
IUPAC Name4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C33H34ClF2N3O4S/c1-2-22-4-3-5-24(14-22)19-37-21-32(40)31(17-25-15-28(35)18-29(36)16-25)39-33(41)26-8-12-30(13-9-26)44(42,43)38-20-23-6-10-27(34)11-7-23/h3-16,18,31-32,37-38,40H,2,17,19-21H2,1H3,(H,39,41)/t31-,32+/m0/s1
InChIKeyOHZDXLQWIRXPOL-AJQTZOPKSA-N
XLogP5.15
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.17
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
CID 21085093
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 21086884
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
CID 21085083
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide
CID 21086675
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methoxymethylsulfanyl)benzamide
CID 21085086
5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 21085962
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide
CID 21086253
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 57487702
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid
CID 162101739

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (CID 68608969) is 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The InChIKey is OHZDXLQWIRXPOL-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H34ClF2N3O4S/c1-2-22-4-3-5-24(14-22)19-37-21-32(40)31(17-25-15-28(35)18-29(36)16-25)39-33(41)26-8-12-30(13-9-26)44(42,43)38-20-23-6-10-27(34)11-7-23/h3-16,18,31-32,37-38,40H,2,17,19-21H2,1H3,(H,39,41)/t31-,32+/m0/s1.
What are the key properties of 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide has a molecular weight of 642.17 g/mol, XLogP of 5.15, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide is sourced from PubChem (CID 68608969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).