4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride

C21H32Cl2N6O4S2 — CID 162333556

IUPAC4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(S(=O)(=O)NCCCCCCCNS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H30N6O4S2.2ClH/c22-20(23)16-6-10-18(11-7-16)32(28,29)26-14-4-2-1-3-5-15-27-33(30,31)19-12-8-17(9-13-19)21(24)25;;/h6-13,26-27H,1-5,14-15H2,(H3,22,23)(H3,24,25);2*1H
InChIKeyPOSNESFUXRXGNX-UHFFFAOYSA-N
MW567.57 g/mol
LogP2.31
Rot. Bonds14

About 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride

4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride (PubChem CID 162333556) has the molecular formula C21H32Cl2N6O4S2 and a molecular weight of 567.57 g/mol. Its IUPAC name is 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride
PubChem CID162333556
Molecular FormulaC21H32Cl2N6O4S2
Molecular Weight567.57 g/mol
Exact Mass566.13
IUPAC Name4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(S(=O)(=O)NCCCCCCCNS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H30N6O4S2.2ClH/c22-20(23)16-6-10-18(11-7-16)32(28,29)26-14-4-2-1-3-5-15-27-33(30,31)19-12-8-17(9-13-19)21(24)25;;/h6-13,26-27H,1-5,14-15H2,(H3,22,23)(H3,24,25);2*1H
InChIKeyPOSNESFUXRXGNX-UHFFFAOYSA-N
XLogP2.31
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 52.31
H-Bond Donors ≤ 56
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-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide
CID 142215650
4-(5-hydroxypentylsulfamoyl)benzamide
CID 107319438
4-[[3-[5-[3-[[(4-carbamimidoylphenyl)sulfonylamino]methyl]phenoxy]pentoxy]phenyl]methylsulfamoyl]benzenecarboximidamide
CID 22002072
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
CID 106237168
4-amino-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316374
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635
N-(5-aminopentyl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide
CID 20604027
5-[(4-hydroxyphenyl)sulfonylamino]pentanamide
CID 114162417
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride (CID 162333556) is 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(S(=O)(=O)NCCCCCCCNS(=O)(=O)c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is POSNESFUXRXGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4S2.2ClH/c22-20(23)16-6-10-18(11-7-16)32(28,29)26-14-4-2-1-3-5-15-27-33(30,31)19-12-8-17(9-13-19)21(24)25;;/h6-13,26-27H,1-5,14-15H2,(H3,22,23)(H3,24,25);2*1H.
What are the key properties of 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride?
4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 567.57 g/mol, XLogP of 2.31, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 162333556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).