4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride

C30H41Cl3N6O3S — CID 18473755

IUPAC4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccc(OC)cc4)ccc3n2C)cc1
InChIInChI=1S/C30H38N6O3S.3ClH/c1-5-35(6-2)19-20-36(40(37,38)26-15-13-25(39-4)14-16-26)24-12-17-28-27(21-24)33-29(34(28)3)18-9-22-7-10-23(11-8-22)30(31)32;;;/h7-8,10-17,21H,5-6,9,18-20H2,1-4H3,(H3,31,32);3*1H
InChIKeySWKWOGLLMURAAF-UHFFFAOYSA-N
MW672.12 g/mol
LogP5.45
Rot. Bonds13

About 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride

4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride (PubChem CID 18473755) has the molecular formula C30H41Cl3N6O3S and a molecular weight of 672.12 g/mol. Its IUPAC name is 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride.

Molecular Properties

Compound Name4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride
PubChem CID18473755
Molecular FormulaC30H41Cl3N6O3S
Molecular Weight672.12 g/mol
Exact Mass670.20
IUPAC Name4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccc(OC)cc4)ccc3n2C)cc1
InChIInChI=1S/C30H38N6O3S.3ClH/c1-5-35(6-2)19-20-36(40(37,38)26-15-13-25(39-4)14-16-26)24-12-17-28-27(21-24)33-29(34(28)3)18-9-22-7-10-23(11-8-22)30(31)32;;;/h7-8,10-17,21H,5-6,9,18-20H2,1-4H3,(H3,31,32);3*1H
InChIKeySWKWOGLLMURAAF-UHFFFAOYSA-N
XLogP5.45
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.12
LogP ≤ 55.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride?
The IUPAC name of 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride (CID 18473755) is 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride.
What is the SMILES notation for 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride?
The canonical SMILES for 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccc(OC)cc4)ccc3n2C)cc1.
What is the InChIKey of 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride?
The InChIKey is SWKWOGLLMURAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3S.3ClH/c1-5-35(6-2)19-20-36(40(37,38)26-15-13-25(39-4)14-16-26)24-12-17-28-27(21-24)33-29(34(28)3)18-9-22-7-10-23(11-8-22)30(31)32;;;/h7-8,10-17,21H,5-6,9,18-20H2,1-4H3,(H3,31,32);3*1H.
What are the key properties of 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride?
4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride has a molecular weight of 672.12 g/mol, XLogP of 5.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride is sourced from PubChem (CID 18473755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).