2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C20H27N5O4S — CID 111218181

IUPAC2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccccc1CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C
InChIInChI=1S/C20H27N5O4S/c1-25(2)19(26)14-24-20(23-13-16-6-4-5-7-18(16)29-3)22-12-15-8-10-17(11-9-15)30(21,27)28/h4-11H,12-14H2,1-3H3,(H2,21,27,28)(H2,22,23,24)
InChIKeyBBTOOWJAWKOSOY-UHFFFAOYSA-N
MW433.53 g/mol
LogP0.67
Rot. Bonds8

About 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111218181) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111218181
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1ccccc1CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C
InChIInChI=1S/C20H27N5O4S/c1-25(2)19(26)14-24-20(23-13-16-6-4-5-7-18(16)29-3)22-12-15-8-10-17(11-9-15)30(21,27)28/h4-11H,12-14H2,1-3H3,(H2,21,27,28)(H2,22,23,24)
InChIKeyBBTOOWJAWKOSOY-UHFFFAOYSA-N
XLogP0.67
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[N'-[(4-chlorophenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131452
2-[[N-[(2,4-dimethylphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364903
2-[[N-(2-methoxyethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941873
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine
CID 111216587
1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111218176
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110978839
N,N-dimethyl-2-[[N-pentyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111129287
N,N-dimethyl-2-[[N-(2-methylsulfanylethyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111346205
2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111556157
2-[[N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034164
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110978838
2-[[N-hexyl-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111161313

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111218181) is 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1ccccc1CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is BBTOOWJAWKOSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-25(2)19(26)14-24-20(23-13-16-6-4-5-7-18(16)29-3)22-12-15-8-10-17(11-9-15)30(21,27)28/h4-11H,12-14H2,1-3H3,(H2,21,27,28)(H2,22,23,24).
What are the key properties of 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 433.53 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111218181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).