benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium

C21H28N3O3S+ — CID 8901136

IUPACbenzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-23(16-18-8-4-2-5-9-18)17-21(25)22-19-10-12-20(13-11-19)28(26,27)24-14-6-3-7-15-24/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,22,25)/p+1
InChIKeyWNGHHFXFZSDQNU-UHFFFAOYSA-O
MW402.54 g/mol
LogP1.51
Rot. Bonds7

About benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium

benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium (PubChem CID 8901136) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
PubChem CID8901136
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Namebenzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-23(16-18-8-4-2-5-9-18)17-21(25)22-19-10-12-20(13-11-19)28(26,27)24-14-6-3-7-15-24/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,22,25)/p+1
InChIKeyWNGHHFXFZSDQNU-UHFFFAOYSA-O
XLogP1.51
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028589
benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
CID 8901178
2-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3160801
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55499906
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide
CID 8563826
2-[benzyl(ethyl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 8541265
3-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 3163464
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
2-(3-phenylpropylsulfonyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 38953804
2-[(1-benzylpiperidin-4-yl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide chloride
CID 53351236
(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 9035155
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 55409696

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium?
The IUPAC name of benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium (CID 8901136) is benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium.
What is the SMILES notation for benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium?
The canonical SMILES for benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium is C[NH+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1.
What is the InChIKey of benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium?
The InChIKey is WNGHHFXFZSDQNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-23(16-18-8-4-2-5-9-18)17-21(25)22-19-10-12-20(13-11-19)28(26,27)24-14-6-3-7-15-24/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H,22,25)/p+1.
What are the key properties of benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium?
benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium has a molecular weight of 402.54 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium is sourced from PubChem (CID 8901136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).