3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid

C22H22N4O5S — CID 157409960

IUPAC3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C22H22N4O5S/c23-21(24)16-1-5-18(6-2-16)30-12-14-9-15(11-20(10-14)32(27,28)29)13-31-19-7-3-17(4-8-19)22(25)26/h1-11H,12-13H2,(H3,23,24)(H3,25,26)(H,27,28,29)
InChIKeyUPJVWPKXSOOJNF-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.66
Rot. Bonds9

About 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid

3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid (PubChem CID 157409960) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid
PubChem CID157409960
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C22H22N4O5S/c23-21(24)16-1-5-18(6-2-16)30-12-14-9-15(11-20(10-14)32(27,28)29)13-31-19-7-3-17(4-8-19)22(25)26/h1-11H,12-13H2,(H3,23,24)(H3,25,26)(H,27,28,29)
InChIKeyUPJVWPKXSOOJNF-UHFFFAOYSA-N
XLogP2.66
TPSA172.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide
CID 157409962
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide
CID 159866014
propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate
CID 162165833
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[(3-chloro-4-fluorophenyl)methoxy]benzenecarboximidamide
CID 103038182
4-[[4-[(4-carbamimidoylphenoxy)methyl]naphthalen-2-yl]methoxy]benzenecarboximidamide;hydrochloride
CID 90643757
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-[(2,5-dimethylphenyl)methoxy]benzenecarboximidamide
CID 61481990
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid?
The IUPAC name of 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid (CID 157409960) is 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid.
What is the SMILES notation for 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid?
The canonical SMILES for 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid is [H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid?
The InChIKey is UPJVWPKXSOOJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c23-21(24)16-1-5-18(6-2-16)30-12-14-9-15(11-20(10-14)32(27,28)29)13-31-19-7-3-17(4-8-19)22(25)26/h1-11H,12-13H2,(H3,23,24)(H3,25,26)(H,27,28,29).
What are the key properties of 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid?
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid has a molecular weight of 454.51 g/mol, XLogP of 2.66, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenesulfonic acid is sourced from PubChem (CID 157409960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).