N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide

C18H18FN3O3S — CID 9260809

IUPACN-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
SMILESN#CCc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FN3O3S/c19-15-5-9-17(10-6-15)26(24,25)21-13-1-2-18(23)22-16-7-3-14(4-8-16)11-12-20/h3-10,21H,1-2,11,13H2,(H,22,23)
InChIKeyZMFZVEJLOZIWIU-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.59
Rot. Bonds8

About N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide

N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide (PubChem CID 9260809) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
PubChem CID9260809
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC NameN-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
SMILESN#CCc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FN3O3S/c19-15-5-9-17(10-6-15)26(24,25)21-13-1-2-18(23)22-16-7-3-14(4-8-16)11-12-20/h3-10,21H,1-2,11,13H2,(H,22,23)
InChIKeyZMFZVEJLOZIWIU-UHFFFAOYSA-N
XLogP2.59
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyanomethyl)phenyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 35707657
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 24635402
4-[(4-fluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)butanamide
CID 9411896
N-[4-(diethylsulfamoyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
CID 24640292
N-(4-ethoxyphenyl)-4-[(4-fluorophenyl)sulfonylamino]butanamide
CID 9410697
3-[(4-fluorophenyl)sulfonylamino]-N-[4-(hexylsulfamoyl)phenyl]propanamide
CID 17192252
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9452229
4-fluoro-N-(4-hydrazinyl-4-oxobutyl)benzenesulfonamide
CID 135347429
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
4-[3-[(4-fluorophenyl)sulfonylamino]propanoylamino]benzamide
CID 9441750
3-[(4-fluorophenyl)sulfonylamino]-N-[4-(methanesulfonamido)phenyl]propanamide
CID 25373946
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide (CID 9260809) is N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide is N#CCc1ccc(NC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide?
The InChIKey is ZMFZVEJLOZIWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c19-15-5-9-17(10-6-15)26(24,25)21-13-1-2-18(23)22-16-7-3-14(4-8-16)11-12-20/h3-10,21H,1-2,11,13H2,(H,22,23).
What are the key properties of N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide?
N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide has a molecular weight of 375.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 9260809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).