2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine

C22H22N6O3S — CID 3825973

IUPAC2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine
SMILESCOc1ccc(NC(=NCn2nnc3ccccc32)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N6O3S/c1-16-7-13-19(14-8-16)32(29,30)26-22(24-17-9-11-18(31-2)12-10-17)23-15-28-21-6-4-3-5-20(21)25-27-28/h3-14H,15H2,1-2H3,(H2,23,24,26)
InChIKeyXPBYVNYIZMVMHM-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.15
Rot. Bonds6

About 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine

2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine (PubChem CID 3825973) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine
PubChem CID3825973
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine
SMILESCOc1ccc(NC(=NCn2nnc3ccccc32)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N6O3S/c1-16-7-13-19(14-8-16)32(29,30)26-22(24-17-9-11-18(31-2)12-10-17)23-15-28-21-6-4-3-5-20(21)25-27-28/h3-14H,15H2,1-2H3,(H2,23,24,26)
InChIKeyXPBYVNYIZMVMHM-UHFFFAOYSA-N
XLogP3.15
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 6536218
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
CID 43820186
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide
CID 86665018
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
CID 51189087
N-[2-(benzotriazol-1-yl)ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 154848638
4-methoxy-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1398612
1-(4-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 118386826
2-(benzotriazol-1-yl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2722754
2-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]quinoline-4-carboxamide
CID 3672707
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1469614
methyl N-(benzotriazol-1-ylmethyl)benzenecarboximidothioate
CID 3588573

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine (CID 3825973) is 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine is COc1ccc(NC(=NCn2nnc3ccccc32)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine?
The InChIKey is XPBYVNYIZMVMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-16-7-13-19(14-8-16)32(29,30)26-22(24-17-9-11-18(31-2)12-10-17)23-15-28-21-6-4-3-5-20(21)25-27-28/h3-14H,15H2,1-2H3,(H2,23,24,26).
What are the key properties of 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine?
2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine has a molecular weight of 450.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine is sourced from PubChem (CID 3825973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).