N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide

C20H26N3O3S+ — CID 9078378

IUPACN-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NN=C2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-2-26-19-8-10-20(11-9-19)27(24,25)22-21-18-12-14-23(15-13-18)16-17-6-4-3-5-7-17/h3-11,22H,2,12-16H2,1H3/p+1
InChIKeyMJIBDHULWSXDEY-UHFFFAOYSA-O
MW388.51 g/mol
LogP1.60
Rot. Bonds7

About N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide

N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide (PubChem CID 9078378) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide
PubChem CID9078378
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC NameN-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NN=C2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H25N3O3S/c1-2-26-19-8-10-20(11-9-19)27(24,25)22-21-18-12-14-23(15-13-18)16-17-6-4-3-5-7-17/h3-11,22H,2,12-16H2,1H3/p+1
InChIKeyMJIBDHULWSXDEY-UHFFFAOYSA-O
XLogP1.60
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]carbamate
CID 6949920
N'-(4-ethoxyphenyl)sulfonyl-2-phenylacetohydrazide
CID 7974595
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-tert-butylphenoxy)acetamide
CID 7800597
N-[[4-(benzenesulfonylhydrazinylidene)cyclohexylidene]amino]benzenesulfonamide
CID 171981444
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-2-(4-cyanophenoxy)acetamide
CID 9316593
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-(phenoxymethyl)benzamide
CID 8518183
benzyl-[1-[(4-ethoxyphenyl)methyl]piperidin-1-ium-4-yl]-methylazanium
CID 4124603
N-[(1-benzylpiperidin-4-ylidene)amino]-4-chlorobenzenesulfonamide
CID 3438181
1-[(4-ethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 6981277
N-[2-(dimethylamino)-3-phenylpropyl]-4-ethoxybenzenesulfonamide
CID 51169603
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
2-[(4-ethoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61261369

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide (CID 9078378) is N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NN=C2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide?
The InChIKey is MJIBDHULWSXDEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-2-26-19-8-10-20(11-9-19)27(24,25)22-21-18-12-14-23(15-13-18)16-17-6-4-3-5-7-17/h3-11,22H,2,12-16H2,1H3/p+1.
What are the key properties of N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide?
N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide has a molecular weight of 388.51 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-1-ium-4-ylidene)amino]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 9078378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).