4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide

C21H29N5O4S2 — CID 142215650

IUPAC4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)NCCCCCCNS(=O)(=O)c2ccc(/C(C)=N/[H])cc2)cc1
InChIInChI=1S/C21H29N5O4S2/c1-16(22)17-6-10-19(11-7-17)31(27,28)25-14-4-2-3-5-15-26-32(29,30)20-12-8-18(9-13-20)21(23)24/h6-13,22,25-26H,2-5,14-15H2,1H3,(H3,23,24)/b22-16+
InChIKeyJCCMTWYXJNFZIN-CJLVFECKSA-N
MW479.63 g/mol
LogP2.18
Rot. Bonds13

About 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide

4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide (PubChem CID 142215650) has the molecular formula C21H29N5O4S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide
PubChem CID142215650
Molecular FormulaC21H29N5O4S2
Molecular Weight479.63 g/mol
Exact Mass479.17
IUPAC Name4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(S(=O)(=O)NCCCCCCNS(=O)(=O)c2ccc(/C(C)=N/[H])cc2)cc1
InChIInChI=1S/C21H29N5O4S2/c1-16(22)17-6-10-19(11-7-17)31(27,28)25-14-4-2-3-5-15-26-32(29,30)20-12-8-18(9-13-20)21(23)24/h6-13,22,25-26H,2-5,14-15H2,1H3,(H3,23,24)/b22-16+
InChIKeyJCCMTWYXJNFZIN-CJLVFECKSA-N
XLogP2.18
TPSA166.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.18
H-Bond Donors ≤ 55
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-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride
CID 162333556
4-(5-hydroxypentylsulfamoyl)benzamide
CID 107319438
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522
N-[2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]ethyl]-4-ethanimidoylbenzamide
CID 142215662
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(5-aminopentyl)-4-(2,2-dimethylpropanoyl)benzenesulfonamide
CID 20604027
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
CID 106237168
2-[(4-carbamimidoylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 71449633
4-amino-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316374
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide?
The IUPAC name of 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide (CID 142215650) is 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide.
What is the SMILES notation for 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide?
The canonical SMILES for 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(S(=O)(=O)NCCCCCCNS(=O)(=O)c2ccc(/C(C)=N/[H])cc2)cc1.
What is the InChIKey of 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide?
The InChIKey is JCCMTWYXJNFZIN-CJLVFECKSA-N. The full InChI is InChI=1S/C21H29N5O4S2/c1-16(22)17-6-10-19(11-7-17)31(27,28)25-14-4-2-3-5-15-26-32(29,30)20-12-8-18(9-13-20)21(23)24/h6-13,22,25-26H,2-5,14-15H2,1H3,(H3,23,24)/b22-16+.
What are the key properties of 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide?
4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide has a molecular weight of 479.63 g/mol, XLogP of 2.18, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-ethanimidoylphenyl)sulfonylamino]hexylsulfamoyl]benzenecarboximidamide is sourced from PubChem (CID 142215650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).