N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide

C18H28FN3O3S — CID 120820249

IUPACN-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCC(=O)N1CCC(N)C(C)(C)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3O3S/c1-18(2)13-22(12-10-16(18)20)17(23)5-4-11-21(3)26(24,25)15-8-6-14(19)7-9-15/h6-9,16H,4-5,10-13,20H2,1-3H3
InChIKeyPQGVBXOSMHBNNL-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.81
Rot. Bonds6

About N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide

N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 120820249) has the molecular formula C18H28FN3O3S and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID120820249
Molecular FormulaC18H28FN3O3S
Molecular Weight385.51 g/mol
Exact Mass385.18
IUPAC NameN-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CCCC(=O)N1CCC(N)C(C)(C)C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3O3S/c1-18(2)13-22(12-10-16(18)20)17(23)5-4-11-21(3)26(24,25)15-8-6-14(19)7-9-15/h6-9,16H,4-5,10-13,20H2,1-3H3
InChIKeyPQGVBXOSMHBNNL-UHFFFAOYSA-N
XLogP1.81
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
(3R)-1-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]piperidine-3-carboxamide
CID 9406370
N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 49071480
4-acetyl-N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 119412223
N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119466785
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119435042
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 55358521
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120816781
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120818811
4-fluoro-N-methyl-N-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]benzenesulfonamide
CID 55358304
N-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methylmethanesulfonamide;hydrochloride
CID 120820193
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 120816541

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide (CID 120820249) is N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide is CN(CCCC(=O)N1CCC(N)C(C)(C)C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is PQGVBXOSMHBNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3S/c1-18(2)13-22(12-10-16(18)20)17(23)5-4-11-21(3)26(24,25)15-8-6-14(19)7-9-15/h6-9,16H,4-5,10-13,20H2,1-3H3.
What are the key properties of N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 385.51 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 120820249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).