N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride

C14H23ClFN3O3S — CID 119405561

IUPACN-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
SMILESCN(CCCC(=O)NCCCN)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C14H22FN3O3S.ClH/c1-18(11-2-4-14(19)17-10-3-9-16)22(20,21)13-7-5-12(15)6-8-13;/h5-8H,2-4,9-11,16H2,1H3,(H,17,19);1H
InChIKeySQJARCATJRRWHE-UHFFFAOYSA-N
MW367.87 g/mol
LogP1.11
Rot. Bonds9

About N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride

N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride (PubChem CID 119405561) has the molecular formula C14H23ClFN3O3S and a molecular weight of 367.87 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
PubChem CID119405561
Molecular FormulaC14H23ClFN3O3S
Molecular Weight367.87 g/mol
Exact Mass367.11
IUPAC NameN-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
SMILESCN(CCCC(=O)NCCCN)S(=O)(=O)c1ccc(F)cc1.Cl
InChIInChI=1S/C14H22FN3O3S.ClH/c1-18(11-2-4-14(19)17-10-3-9-16)22(20,21)13-7-5-12(15)6-8-13;/h5-8H,2-4,9-11,16H2,1H3,(H,17,19);1H
InChIKeySQJARCATJRRWHE-UHFFFAOYSA-N
XLogP1.11
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 51.11
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

4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(methylamino)propyl]butanamide
CID 119430306
2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid
CID 119241419
N-[(4-chlorophenyl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 27660395
N-[2-(2,6-dichlorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 60566227
N-(3-aminopropyl)-3-[(4-fluorophenyl)sulfonylamino]propanamide;hydrochloride
CID 119404849
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119534229
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-(methanesulfonamido)phenyl]methyl]butanamide
CID 51115692
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 27645506
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
N-(1-adamantylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30847044
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 55729308

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride (CID 119405561) is N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride is CN(CCCC(=O)NCCCN)S(=O)(=O)c1ccc(F)cc1.Cl.
What is the InChIKey of N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride?
The InChIKey is SQJARCATJRRWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O3S.ClH/c1-18(11-2-4-14(19)17-10-3-9-16)22(20,21)13-7-5-12(15)6-8-13;/h5-8H,2-4,9-11,16H2,1H3,(H,17,19);1H.
What are the key properties of N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride?
N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride has a molecular weight of 367.87 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride is sourced from PubChem (CID 119405561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).