4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride

C24H25Cl2N5O5S2 — CID 18788818

IUPAC4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(O)CSc2nc3ccccc3[nH]2)cc1.Cl.Cl
InChIInChI=1S/C24H23N5O5S2.2ClH/c1-36(32,33)21-12-15(22(31)29-23(25)26)8-11-20(21)34-16-9-6-14(7-10-16)19(30)13-35-24-27-17-4-2-3-5-18(17)28-24;;/h2-12,19,30H,13H2,1H3,(H,27,28)(H4,25,26,29,31);2*1H
InChIKeyBGACWQJBTPHUKV-UHFFFAOYSA-N
MW598.53 g/mol
LogP3.84
Rot. Bonds8

About 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride

4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride (PubChem CID 18788818) has the molecular formula C24H25Cl2N5O5S2 and a molecular weight of 598.53 g/mol. Its IUPAC name is 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
PubChem CID18788818
Molecular FormulaC24H25Cl2N5O5S2
Molecular Weight598.53 g/mol
Exact Mass597.07
IUPAC Name4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(O)CSc2nc3ccccc3[nH]2)cc1.Cl.Cl
InChIInChI=1S/C24H23N5O5S2.2ClH/c1-36(32,33)21-12-15(22(31)29-23(25)26)8-11-20(21)34-16-9-6-14(7-10-16)19(30)13-35-24-27-17-4-2-3-5-18(17)28-24;;/h2-12,19,30H,13H2,1H3,(H,27,28)(H4,25,26,29,31);2*1H
InChIKeyBGACWQJBTPHUKV-UHFFFAOYSA-N
XLogP3.84
TPSA173.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.53
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide
CID 67588461
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 70266490
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
CID 57134459
4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol
CID 2859327
N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 19096152
(3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 19360561
N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
CID 21463728
1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
CID 19370558
2-benzylsulfanyl-N-(diaminomethylidene)-6-methylsulfonyl-1H-benzimidazole-4-carboxamide;hydrochloride
CID 22097864
[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59319740
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 19688208

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride (CID 18788818) is 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(O)CSc2nc3ccccc3[nH]2)cc1.Cl.Cl.
What is the InChIKey of 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is BGACWQJBTPHUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S2.2ClH/c1-36(32,33)21-12-15(22(31)29-23(25)26)8-11-20(21)34-16-9-6-14(7-10-16)19(30)13-35-24-27-17-4-2-3-5-18(17)28-24;;/h2-12,19,30H,13H2,1H3,(H,27,28)(H4,25,26,29,31);2*1H.
What are the key properties of 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride?
4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 598.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 18788818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).