1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium

C17H22N3O2S+ — CID 91934659

IUPAC1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
SMILESC/C(N)=[NH+]\Cc1cccc(CNS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H21N3O2S/c1-13-6-8-17(9-7-13)23(21,22)20-12-16-5-3-4-15(10-16)11-19-14(2)18/h3-10,20H,11-12H2,1-2H3,(H2,18,19)/p+1
InChIKeyHRGKQLBKMDIDKN-UHFFFAOYSA-O
MW332.45 g/mol
LogP0.43
Rot. Bonds6

About 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium

1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium (PubChem CID 91934659) has the molecular formula C17H22N3O2S+ and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Name1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
PubChem CID91934659
Molecular FormulaC17H22N3O2S+
Molecular Weight332.45 g/mol
Exact Mass332.14
IUPAC Name1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium
SMILESC/C(N)=[NH+]\Cc1cccc(CNS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C17H21N3O2S/c1-13-6-8-17(9-7-13)23(21,22)20-12-16-5-3-4-15(10-16)11-19-14(2)18/h3-10,20H,11-12H2,1-2H3,(H2,18,19)/p+1
InChIKeyHRGKQLBKMDIDKN-UHFFFAOYSA-O
XLogP0.43
TPSA86.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
N-[(3-ethenylphenyl)methyl]-4-methylbenzenesulfonamide
CID 175348240
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
N-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 63311640
N-(4-methylphenyl)-4-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109060662
N-[(3-chlorophenyl)methyl]-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 9209869
N-[[3-(aminomethyl)phenyl]methyl]benzenesulfonamide
CID 43589421
N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
CID 669174
4-cyano-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 63311549
3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107212446
2-methyl-5-[(4-methylphenyl)methylsulfamoyl]benzamide
CID 3439524
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium?
The IUPAC name of 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium (CID 91934659) is 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium?
The canonical SMILES for 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium is C/C(N)=[NH+]\Cc1cccc(CNS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium?
The InChIKey is HRGKQLBKMDIDKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O2S/c1-13-6-8-17(9-7-13)23(21,22)20-12-16-5-3-4-15(10-16)11-19-14(2)18/h3-10,20H,11-12H2,1-2H3,(H2,18,19)/p+1.
What are the key properties of 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium?
1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium has a molecular weight of 332.45 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylidene-[[3-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 91934659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).