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

C51H53ClF2N6O8S2 — CID 167590572

IUPACcyclopropanamine;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
SMILESC.NC1CC1.O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1.O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O4S.C22H18ClFN2O4S.C3H7N.CH4/c26-19-8-6-18(7-9-19)24(30)28-23(16-17-4-2-1-3-5-17)25(31)27-20-12-14-22(15-13-20)34(32,33)29-21-10-11-21;23-31(29,30)19-12-10-18(11-13-19)25-22(28)20(14-15-4-2-1-3-5-15)26-21(27)16-6-8-17(24)9-7-16;4-3-1-2-3;/h1-9,12-15,21,23,29H,10-11,16H2,(H,27,31)(H,28,30);1-13,20H,14H2,(H,25,28)(H,26,27);3H,1-2,4H2;1H4/t23-;20-;;/m00../s1
InChIKeyIJNBQFQFCZKMDI-YUYWYCADSA-N
MW1015.60 g/mol
LogP7.72
Rot. Bonds16

About 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

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 (PubChem CID 167590572) has the molecular formula C51H53ClF2N6O8S2 and a molecular weight of 1015.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopropanamine;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
PubChem CID167590572
Molecular FormulaC51H53ClF2N6O8S2
Molecular Weight1015.60 g/mol
Exact Mass1014.30
IUPAC Namecyclopropanamine;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
SMILESC.NC1CC1.O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1.O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O4S.C22H18ClFN2O4S.C3H7N.CH4/c26-19-8-6-18(7-9-19)24(30)28-23(16-17-4-2-1-3-5-17)25(31)27-20-12-14-22(15-13-20)34(32,33)29-21-10-11-21;23-31(29,30)19-12-10-18(11-13-19)25-22(28)20(14-15-4-2-1-3-5-15)26-21(27)16-6-8-17(24)9-7-16;4-3-1-2-3;/h1-9,12-15,21,23,29H,10-11,16H2,(H,27,31)(H,28,30);1-13,20H,14H2,(H,25,28)(H,26,27);3H,1-2,4H2;1H4/t23-;20-;;/m00../s1
InChIKeyIJNBQFQFCZKMDI-YUYWYCADSA-N
XLogP7.72
TPSA222.73 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.60
LogP ≤ 57.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
4-[(3S)-3-[(4-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]benzenesulfonyl chloride
CID 167613833
4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 176733528
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
N-[(2S)-1-[4-(1-bicyclo[1.1.1]pentanylsulfamoyl)-3-hydroxyanilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 165122367
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
4-(cycloheptylsulfamoyl)-N-(4-fluorophenyl)benzamide
CID 109061223
N-[1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 146503462
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.NC1CC1.O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cl)cc1)c1ccc(F)cc1.O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is IJNBQFQFCZKMDI-YUYWYCADSA-N. The full InChI is InChI=1S/C25H24FN3O4S.C22H18ClFN2O4S.C3H7N.CH4/c26-19-8-6-18(7-9-19)24(30)28-23(16-17-4-2-1-3-5-17)25(31)27-20-12-14-22(15-13-20)34(32,33)29-21-10-11-21;23-31(29,30)19-12-10-18(11-13-19)25-22(28)20(14-15-4-2-1-3-5-15)26-21(27)16-6-8-17(24)9-7-16;4-3-1-2-3;/h1-9,12-15,21,23,29H,10-11,16H2,(H,27,31)(H,28,30);1-13,20H,14H2,(H,25,28)(H,26,27);3H,1-2,4H2;1H4/t23-;20-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 1015.60 g/mol, XLogP of 7.72, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167590572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).