[(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium

C21H19Cl2N4O3S+ — CID 143485401

IUPAC[(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium
SMILESN/C(Cc1cc(Cl)cc(Oc2ccc(S(=O)(=O)Cc3ccccc3)cc2Cl)c1)=N\N=[NH2+]
InChIInChI=1S/C21H18Cl2N4O3S/c22-16-8-15(10-21(24)26-27-25)9-17(11-16)30-20-7-6-18(12-19(20)23)31(28,29)13-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H3,24,25,26)/p+1
InChIKeyBZFVFEQYFMJPOH-UHFFFAOYSA-O
MW478.38 g/mol
LogP3.79
Rot. Bonds8

About [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium

[(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium (PubChem CID 143485401) has the molecular formula C21H19Cl2N4O3S+ and a molecular weight of 478.38 g/mol. Its IUPAC name is [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium.

Molecular Properties

Compound Name[(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium
PubChem CID143485401
Molecular FormulaC21H19Cl2N4O3S+
Molecular Weight478.38 g/mol
Exact Mass477.05
IUPAC Name[(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium
SMILESN/C(Cc1cc(Cl)cc(Oc2ccc(S(=O)(=O)Cc3ccccc3)cc2Cl)c1)=N\N=[NH2+]
InChIInChI=1S/C21H18Cl2N4O3S/c22-16-8-15(10-21(24)26-27-25)9-17(11-16)30-20-7-6-18(12-19(20)23)31(28,29)13-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H3,24,25,26)/p+1
InChIKeyBZFVFEQYFMJPOH-UHFFFAOYSA-O
XLogP3.79
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-chloro-4-ethylsulfonylphenoxy)-5-hydroxyphenyl]acetic acid
CID 69139589
2-[3-chloro-5-(2-chloro-4-methylsulfonylphenoxy)phenyl]-N-propylsulfonylacetamide
CID 59850281
[3-[2-chloro-4-(pyridin-2-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl] acetate
CID 91383312
5-[[3-[2-chloro-4-[(2-fluorophenyl)methylsulfonyl]phenoxy]-5-(1,1,2-trifluoroethyl)phenyl]methyl]-2H-tetrazole
CID 69210124
4-(benzenesulfonylmethyl)-1-(2,4-dichlorophenoxy)-2-nitrobenzene
CID 2743856
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
CID 43440403
3-[(4-chlorophenyl)sulfonylmethyl]-N'-hydroxybenzenecarboximidamide
CID 2819006
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenoxy)phenoxy]acetic acid
CID 11338670
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonamide
CID 61373703

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium?
The IUPAC name of [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium (CID 143485401) is [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium.
What is the SMILES notation for [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium?
The canonical SMILES for [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium is N/C(Cc1cc(Cl)cc(Oc2ccc(S(=O)(=O)Cc3ccccc3)cc2Cl)c1)=N\N=[NH2+].
What is the InChIKey of [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium?
The InChIKey is BZFVFEQYFMJPOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18Cl2N4O3S/c22-16-8-15(10-21(24)26-27-25)9-17(11-16)30-20-7-6-18(12-19(20)23)31(28,29)13-14-4-2-1-3-5-14/h1-9,11-12H,10,13H2,(H3,24,25,26)/p+1.
What are the key properties of [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium?
[(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium has a molecular weight of 478.38 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-[3-(4-benzylsulfonyl-2-chlorophenoxy)-5-chlorophenyl]ethylidene]hydrazinylidene]azanium is sourced from PubChem (CID 143485401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).