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

C19H26Cl2N4O4S2 — CID 90664663

IUPAC4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(S(=O)(=O)CCCCCS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4O4S2.2ClH/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);2*1H
InChIKeyDVIOSXHFAIKAJQ-UHFFFAOYSA-N
MW509.48 g/mol
LogP2.52
Rot. Bonds10

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

4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride (PubChem CID 90664663) has the molecular formula C19H26Cl2N4O4S2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride
PubChem CID90664663
Molecular FormulaC19H26Cl2N4O4S2
Molecular Weight509.48 g/mol
Exact Mass508.08
IUPAC Name4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(S(=O)(=O)CCCCCS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H24N4O4S2.2ClH/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);2*1H
InChIKeyDVIOSXHFAIKAJQ-UHFFFAOYSA-N
XLogP2.52
TPSA168.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 52.52
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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Related Compounds

4-(Methylsulfonyl)benzenecarboximidamide
CID 199994
Benzamidine, p-(methylsulfonyl)-, hydrochloride
CID 199993
4-[5-(4-Carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride
CID 21144776
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;dihydrochloride
CID 145980465
2-(4-Carbamimidoylphenyl)-1,1-dioxo-2,3-dihydrobenzothiophene-5-carboxamidine
CID 3010574
N-Benzyl-4-methanesulfonyl-benzamidine
CID 44374891
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride
CID 90680842
2-(4-Carbamimidoylphenyl)-1,1-dioxo-benzothiophene-5-carboxamidine
CID 3010573
4-[5-(4-Carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide
CID 432296
Pseudourea, 2,2'-sulfonylbis(p-phenylenemethylene)bis(2-thio-, dihydrochloride
CID 116327
3-Methanesulfonylbenzene-1-carboximidamide hydrochloride
CID 72211282
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide
CID 58767909

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride (CID 90664663) is 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[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;dihydrochloride?
The InChIKey is DVIOSXHFAIKAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S2.2ClH/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);2*1H.
What are the key properties of 4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride?
4-[5-(4-carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 509.48 g/mol, XLogP of 2.52, 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;dihydrochloride is sourced from PubChem (CID 90664663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).