N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide

C22H30N3O3S+ — CID 8877671

IUPACN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
SMILESCCCc1cc[n+](CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-7-19-10-14-24(15-11-19)17-22(26)23-20-9-8-18(2)21(16-20)29(27,28)25-12-5-4-6-13-25/h8-11,14-16H,3-7,12-13,17H2,1-2H3/p+1
InChIKeyLOOKFMAONJKSJK-UHFFFAOYSA-O
MW416.57 g/mol
LogP3.05
Rot. Bonds7

About N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide (PubChem CID 8877671) has the molecular formula C22H30N3O3S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
PubChem CID8877671
Molecular FormulaC22H30N3O3S+
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC NameN-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
SMILESCCCc1cc[n+](CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H29N3O3S/c1-3-7-19-10-14-24(15-11-19)17-22(26)23-20-9-8-18(2)21(16-20)29(27,28)25-12-5-4-6-13-25/h8-11,14-16H,3-7,12-13,17H2,1-2H3/p+1
InChIKeyLOOKFMAONJKSJK-UHFFFAOYSA-O
XLogP3.05
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
2-(4-ethylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8857827
2-(4-ethylpyridin-1-ium-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8857790
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489260
2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060
benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
CID 8901178
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
3-(3-methoxyphenyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 34367905
2-[cyclohexyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18078412
N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
CID 24687782

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide (CID 8877671) is N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide is CCCc1cc[n+](CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide?
The InChIKey is LOOKFMAONJKSJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O3S/c1-3-7-19-10-14-24(15-11-19)17-22(26)23-20-9-8-18(2)21(16-20)29(27,28)25-12-5-4-6-13-25/h8-11,14-16H,3-7,12-13,17H2,1-2H3/p+1.
What are the key properties of N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide?
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide has a molecular weight of 416.57 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8877671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).