N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid

C29H26F5N5O5S — CID 18629443

IUPACN-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C(NCCCNS(=O)(=O)c1cccc(O)c1)(c1ccc(F)cc1)c1ccc(C#N)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25F2N5O3S.C2HF3O2/c1-34-18-31-17-26(34)27(20-8-10-22(28)11-9-20,21-7-6-19(16-30)25(29)14-21)32-12-3-13-33-38(36,37)24-5-2-4-23(35)15-24;3-2(4,5)1(6)7/h2,4-11,14-15,17-18,32-33,35H,3,12-13H2,1H3;(H,6,7)
InChIKeyARMUPRGUFXIGKH-UHFFFAOYSA-N
MW651.61 g/mol
LogP4.16
Rot. Bonds10

About N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 18629443) has the molecular formula C29H26F5N5O5S and a molecular weight of 651.61 g/mol. Its IUPAC name is N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID18629443
Molecular FormulaC29H26F5N5O5S
Molecular Weight651.61 g/mol
Exact Mass651.16
IUPAC NameN-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C(NCCCNS(=O)(=O)c1cccc(O)c1)(c1ccc(F)cc1)c1ccc(C#N)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H25F2N5O3S.C2HF3O2/c1-34-18-31-17-26(34)27(20-8-10-22(28)11-9-20,21-7-6-19(16-30)25(29)14-21)32-12-3-13-33-38(36,37)24-5-2-4-23(35)15-24;3-2(4,5)1(6)7/h2,4-11,14-15,17-18,32-33,35H,3,12-13H2,1H3;(H,6,7)
InChIKeyARMUPRGUFXIGKH-UHFFFAOYSA-N
XLogP4.16
TPSA157.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.61
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(4-cyano-3-fluorophenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropyl]-3-hydroxybenzenesulfonamide
CID 18317821
3-hydroxy-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106340026
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 120728768
4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide
CID 141387307
N-(2-cyanophenyl)-3-(3-methoxypropylsulfamoyl)benzamide
CID 109063792
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
4-fluoro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 135347426
2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate
CID 18433510
N-(cyanomethyl)-3-fluorobenzenesulfonamide
CID 60707704
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 18629443) is N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid is Cn1cncc1C(NCCCNS(=O)(=O)c1cccc(O)c1)(c1ccc(F)cc1)c1ccc(C#N)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ARMUPRGUFXIGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3S.C2HF3O2/c1-34-18-31-17-26(34)27(20-8-10-22(28)11-9-20,21-7-6-19(16-30)25(29)14-21)32-12-3-13-33-38(36,37)24-5-2-4-23(35)15-24;3-2(4,5)1(6)7/h2,4-11,14-15,17-18,32-33,35H,3,12-13H2,1H3;(H,6,7).
What are the key properties of N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 651.61 g/mol, XLogP of 4.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4-cyano-3-fluorophenyl)-(4-fluorophenyl)-(3-methylimidazol-4-yl)methyl]amino]propyl]-3-hydroxybenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18629443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).