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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).