4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide

C19H29FN3O3S+ — CID 2380936

IUPAC4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C1CC[NH+](C)CC1
InChIInChI=1S/C19H28FN3O3S/c1-21-12-8-16(9-13-21)22(2)19(24)15-6-7-17(20)18(14-15)27(25,26)23-10-4-3-5-11-23/h6-7,14,16H,3-5,8-13H2,1-2H3/p+1
InChIKeyKQVHZBHGHPPCSF-UHFFFAOYSA-O
MW398.52 g/mol
LogP0.75
Rot. Bonds4

About 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide

4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 2380936) has the molecular formula C19H29FN3O3S+ and a molecular weight of 398.52 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID2380936
Molecular FormulaC19H29FN3O3S+
Molecular Weight398.52 g/mol
Exact Mass398.19
IUPAC Name4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C1CC[NH+](C)CC1
InChIInChI=1S/C19H28FN3O3S/c1-21-12-8-16(9-13-21)22(2)19(24)15-6-7-17(20)18(14-15)27(25,26)23-10-4-3-5-11-23/h6-7,14,16H,3-5,8-13H2,1-2H3/p+1
InChIKeyKQVHZBHGHPPCSF-UHFFFAOYSA-O
XLogP0.75
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-cyclohexyl-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27670624
N-cyclopropyl-4-fluoro-N-(3-methylbutan-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 55624988
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 60585979
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 46598939
4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26619396
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763
N-(4-bromo-2-chlorophenyl)-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 60575271
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 55864478
4-fluoro-N-(2-methoxyphenyl)-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55886733

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide (CID 2380936) is 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide is CN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C1CC[NH+](C)CC1.
What is the InChIKey of 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is KQVHZBHGHPPCSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28FN3O3S/c1-21-12-8-16(9-13-21)22(2)19(24)15-6-7-17(20)18(14-15)27(25,26)23-10-4-3-5-11-23/h6-7,14,16H,3-5,8-13H2,1-2H3/p+1.
What are the key properties of 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide?
4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 398.52 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2380936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).