N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide

C40H43N7O3S — CID 22087125

IUPACN-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide
SMILESCN(C)CCN(c1ccc2c(c1)nc(CCc1ccc(/C(N)=N/C(=O)c3ccccc3)cc1)n2C)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C40H43N7O3S/c1-44(2)25-26-47(51(49,50)37-16-10-13-32-33(37)14-9-15-35(32)45(3)4)31-22-23-36-34(27-31)42-38(46(36)5)24-19-28-17-20-29(21-18-28)39(41)43-40(48)30-11-7-6-8-12-30/h6-18,20-23,27H,19,24-26H2,1-5H3,(H2,41,43,48)
InChIKeyNRNUVOGPAXARBJ-UHFFFAOYSA-N
MW701.90 g/mol
LogP5.88
Rot. Bonds12

About N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide

N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide (PubChem CID 22087125) has the molecular formula C40H43N7O3S and a molecular weight of 701.90 g/mol. Its IUPAC name is N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide.

Molecular Properties

Compound NameN-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide
PubChem CID22087125
Molecular FormulaC40H43N7O3S
Molecular Weight701.90 g/mol
Exact Mass701.31
IUPAC NameN-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide
SMILESCN(C)CCN(c1ccc2c(c1)nc(CCc1ccc(/C(N)=N/C(=O)c3ccccc3)cc1)n2C)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C40H43N7O3S/c1-44(2)25-26-47(51(49,50)37-16-10-13-32-33(37)14-9-15-35(32)45(3)4)31-22-23-36-34(27-31)42-38(46(36)5)24-19-28-17-20-29(21-18-28)39(41)43-40(48)30-11-7-6-8-12-30/h6-18,20-23,27H,19,24-26H2,1-5H3,(H2,41,43,48)
InChIKeyNRNUVOGPAXARBJ-UHFFFAOYSA-N
XLogP5.88
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.90
LogP ≤ 55.88
H-Bond Donors ≤ 51
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

MK 996
CID 133031
4-[1-Methyl-5-(naphthalene-1-sulfonylamino)-1H-benzoimidazol-2-ylmethyl]-benzamidine
CID 10885177
3-[[4-[3-(2-Methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]sulfamoyl]benzamide
CID 53317069
N-(2,3-dihydro-1H-inden-5-yl)-2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]ethyl]benzimidazol-1-yl]acetamide
CID 162672489
4-[1-Methyl-5-(naphthalene-2-sulfonylamino)-1H-benzoimidazol-2-ylmethyl]-benzamidine
CID 11113432
1-ethyl-N-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 90670242
2-(9-Ethyl-9H-carbazol-3-yl)-1-(2-methoxyethyl)-N-(2-naphthylsulphonyl)-1H-benzimidazole-5-carboxamide
CID 76280920
US10807982, Example 55
CID 122623564
3-[({4-[(1R,5S)-3-(2-Methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]-2-phenylbutyl}amino)sulfonyl]benzamide
CID 50943967
N-[2-[4-[[2-ethyl-4-methyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl]sulfonylbenzamide
CID 15295812
4-[(2-butyl-1H-benzimidazol-1-yl)methyl]-N-phenylsulphonylbenzamide
CID 19806374
4-[(2-butylbenzimidazol-1-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19806375

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide?
The IUPAC name of N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide (CID 22087125) is N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide.
What is the SMILES notation for N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide?
The canonical SMILES for N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide is CN(C)CCN(c1ccc2c(c1)nc(CCc1ccc(/C(N)=N/C(=O)c3ccccc3)cc1)n2C)S(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide?
The InChIKey is NRNUVOGPAXARBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O3S/c1-44(2)25-26-47(51(49,50)37-16-10-13-32-33(37)14-9-15-35(32)45(3)4)31-22-23-36-34(27-31)42-38(46(36)5)24-19-28-17-20-29(21-18-28)39(41)43-40(48)30-11-7-6-8-12-30/h6-18,20-23,27H,19,24-26H2,1-5H3,(H2,41,43,48).
What are the key properties of N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide?
N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide has a molecular weight of 701.90 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide is sourced from PubChem (CID 22087125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).