N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

C27H26FN3O5S — CID 165122367

IUPACN-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC23CC(C2)C3)c(O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H26FN3O5S/c28-20-8-6-19(7-9-20)25(33)30-22(12-17-4-2-1-3-5-17)26(34)29-21-10-11-24(23(32)13-21)37(35,36)31-27-14-18(15-27)16-27/h1-11,13,18,22,31-32H,12,14-16H2,(H,29,34)(H,30,33)/t18?,22-,27?/m0/s1
InChIKeyVQQRQNDOOFHPSL-GZQYUGRFSA-N
MW523.59 g/mol
LogP3.34
Rot. Bonds9

About N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (PubChem CID 165122367) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
PubChem CID165122367
Molecular FormulaC27H26FN3O5S
Molecular Weight523.59 g/mol
Exact Mass523.16
IUPAC NameN-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC23CC(C2)C3)c(O)c1)c1ccc(F)cc1
InChIInChI=1S/C27H26FN3O5S/c28-20-8-6-19(7-9-20)25(33)30-22(12-17-4-2-1-3-5-17)26(34)29-21-10-11-24(23(32)13-21)37(35,36)31-27-14-18(15-27)16-27/h1-11,13,18,22,31-32H,12,14-16H2,(H,29,34)(H,30,33)/t18?,22-,27?/m0/s1
InChIKeyVQQRQNDOOFHPSL-GZQYUGRFSA-N
XLogP3.34
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 142474792
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 146544712
cyclopropanamine;N-[(2S)-1-[4-(cyclopropylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167590572
(2S)-N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541415
N-(1-anilino-1-oxo-3-phenylpropan-2-yl)-3-(tert-butylsulfamoyl)-4-fluorobenzamide
CID 146147261
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
N-[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42904742
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-hydroxybenzamide
CID 178016044
(2S)-2-[[(2R)-2-[[(2S)-2-[(4-(18F)fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 56643483
4-chloro-N-[1-[3-(cyclopropanecarbonylamino)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55573094

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (CID 165122367) is N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC23CC(C2)C3)c(O)c1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is VQQRQNDOOFHPSL-GZQYUGRFSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c28-20-8-6-19(7-9-20)25(33)30-22(12-17-4-2-1-3-5-17)26(34)29-21-10-11-24(23(32)13-21)37(35,36)31-27-14-18(15-27)16-27/h1-11,13,18,22,31-32H,12,14-16H2,(H,29,34)(H,30,33)/t18?,22-,27?/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 523.59 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 165122367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).