N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide

C22H30FN3O3S — CID 83283205

IUPACN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2cccc(F)c2)C(=O)CC)c1
InChIInChI=1S/C22H30FN3O3S/c1-5-12-30(28,29)24-20-10-11-21(25(3)4)18(14-20)16-26(22(27)6-2)15-17-8-7-9-19(23)13-17/h7-11,13-14,24H,5-6,12,15-16H2,1-4H3
InChIKeyPFAPFCCJADNANY-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.98
Rot. Bonds10

About N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide

N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide (PubChem CID 83283205) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide
PubChem CID83283205
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2cccc(F)c2)C(=O)CC)c1
InChIInChI=1S/C22H30FN3O3S/c1-5-12-30(28,29)24-20-10-11-21(25(3)4)18(14-20)16-26(22(27)6-2)15-17-8-7-9-19(23)13-17/h7-11,13-14,24H,5-6,12,15-16H2,1-4H3
InChIKeyPFAPFCCJADNANY-UHFFFAOYSA-N
XLogP3.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42817578
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42816411
N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
CID 42816290
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-ethyl-N-[(3-fluorophenyl)methyl]butanamide
CID 42817574
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide
CID 83283202
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 42817226
3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea
CID 42817233
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 42816898
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 60605391
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 42817561
N-[(3-fluorophenyl)methyl]-N-methyl-3-methylsulfonylpropanamide
CID 78851523
N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 42817286

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide (CID 83283205) is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide is CCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(Cc2cccc(F)c2)C(=O)CC)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide?
The InChIKey is PFAPFCCJADNANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c1-5-12-30(28,29)24-20-10-11-21(25(3)4)18(14-20)16-26(22(27)6-2)15-17-8-7-9-19(23)13-17/h7-11,13-14,24H,5-6,12,15-16H2,1-4H3.
What are the key properties of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide?
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide has a molecular weight of 435.57 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 83283205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).