4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide

C19H24N4O4S2 — CID 44573481

IUPAC4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)CCCCCS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4O4S2/c20-18(21)14-4-8-16(9-5-14)28(24,25)12-2-1-3-13-29(26,27)17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
InChIKeyIARCSBQOAXUKTQ-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.67
Rot. Bonds10

About 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide

4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide (PubChem CID 44573481) has the molecular formula C19H24N4O4S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide
PubChem CID44573481
Molecular FormulaC19H24N4O4S2
Molecular Weight436.56 g/mol
Exact Mass436.12
IUPAC Name4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)CCCCCS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4O4S2/c20-18(21)14-4-8-16(9-5-14)28(24,25)12-2-1-3-13-29(26,27)17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
InChIKeyIARCSBQOAXUKTQ-UHFFFAOYSA-N
XLogP1.67
TPSA168.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide?
The IUPAC name of 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide (CID 44573481) is 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide?
The canonical SMILES for 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(S(=O)(=O)CCCCCS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide?
The InChIKey is IARCSBQOAXUKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S2/c20-18(21)14-4-8-16(9-5-14)28(24,25)12-2-1-3-13-29(26,27)17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23).
What are the key properties of 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide?
4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide has a molecular weight of 436.56 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide is sourced from PubChem (CID 44573481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).