benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium

C22H30N3O3S+ — CID 8901178

IUPACbenzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H29N3O3S/c1-18-11-12-20(15-21(18)29(27,28)25-13-7-4-8-14-25)23-22(26)17-24(2)16-19-9-5-3-6-10-19/h3,5-6,9-12,15H,4,7-8,13-14,16-17H2,1-2H3,(H,23,26)/p+1
InChIKeyNAGPAEUUZQPNSI-UHFFFAOYSA-O
MW416.57 g/mol
LogP1.82
Rot. Bonds7

About benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium

benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium (PubChem CID 8901178) has the molecular formula C22H30N3O3S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
PubChem CID8901178
Molecular FormulaC22H30N3O3S+
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC Namebenzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H29N3O3S/c1-18-11-12-20(15-21(18)29(27,28)25-13-7-4-8-14-25)23-22(26)17-24(2)16-19-9-5-3-6-10-19/h3,5-6,9-12,15H,4,7-8,13-14,16-17H2,1-2H3,(H,23,26)/p+1
InChIKeyNAGPAEUUZQPNSI-UHFFFAOYSA-O
XLogP1.82
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
CID 8901136
2-[benzyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8901179
2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16618211
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-phenoxypropanamide
CID 35728693
N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
CID 24687782
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530317
2-[cyclohexyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18078412
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-pyrazol-1-ylpropanamide
CID 86979931

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium?
The IUPAC name of benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium (CID 8901178) is benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium?
The canonical SMILES for benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium is Cc1ccc(NC(=O)C[NH+](C)Cc2ccccc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium?
The InChIKey is NAGPAEUUZQPNSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O3S/c1-18-11-12-20(15-21(18)29(27,28)25-13-7-4-8-14-25)23-22(26)17-24(2)16-19-9-5-3-6-10-19/h3,5-6,9-12,15H,4,7-8,13-14,16-17H2,1-2H3,(H,23,26)/p+1.
What are the key properties of benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium?
benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium has a molecular weight of 416.57 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8901178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).