N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride

C20H26ClFN2O3S — CID 120649371

IUPACN-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
SMILESCC(CC(=O)N(CCCN)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C20H25FN2O3S.ClH/c1-16(27(25,26)19-10-8-18(21)9-11-19)14-20(24)23(13-5-12-22)15-17-6-3-2-4-7-17;/h2-4,6-11,16H,5,12-15,22H2,1H3;1H
InChIKeyCRKSQXMQLNNOBR-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.18
Rot. Bonds9

About N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride

N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride (PubChem CID 120649371) has the molecular formula C20H26ClFN2O3S and a molecular weight of 428.96 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
PubChem CID120649371
Molecular FormulaC20H26ClFN2O3S
Molecular Weight428.96 g/mol
Exact Mass428.13
IUPAC NameN-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
SMILESCC(CC(=O)N(CCCN)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C20H25FN2O3S.ClH/c1-16(27(25,26)19-10-8-18(21)9-11-19)14-20(24)23(13-5-12-22)15-17-6-3-2-4-7-17;/h2-4,6-11,16H,5,12-15,22H2,1H3;1H
InChIKeyCRKSQXMQLNNOBR-UHFFFAOYSA-N
XLogP3.18
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-benzyl-2-methylsulfonylacetamide
CID 107366137
N-(3-aminopropyl)-N-benzyl-3-(2-methylphenyl)butanamide
CID 120649780
N-(3-aminopropyl)-N-benzyl-2-methylsulfonylpropanamide;hydrochloride
CID 120648412
3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
CID 119362413
N-(3-aminopropyl)-N-benzyl-2-(2-fluorophenoxy)acetamide;hydrochloride
CID 120649975
N-(3-aminopropyl)-N-benzyl-2,3-dimethylbutanamide
CID 107365679
N-(3-aminopropyl)-N-benzyl-2-methylsulfanylacetamide
CID 107366128
N-(3-aminopropyl)-N-benzyl-4-(2,4-difluorophenyl)-4-oxobutanamide;hydrochloride
CID 120649599
N-[4-[3-aminopropyl(benzyl)amino]-4-oxobutyl]-4-fluorobenzamide
CID 120649087
3-amino-N-benzyl-N-propylbutanamide;hydrochloride
CID 119681635
1-(3-aminopropyl)-1-benzyl-3,3-dimethylurea
CID 107366332
N-(3-aminopropyl)-N-benzyl-2-tert-butylsulfanylacetamide
CID 107365756

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride (CID 120649371) is N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride is CC(CC(=O)N(CCCN)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride?
The InChIKey is CRKSQXMQLNNOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3S.ClH/c1-16(27(25,26)19-10-8-18(21)9-11-19)14-20(24)23(13-5-12-22)15-17-6-3-2-4-7-17;/h2-4,6-11,16H,5,12-15,22H2,1H3;1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride?
N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride has a molecular weight of 428.96 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride is sourced from PubChem (CID 120649371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).