N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide

C27H27N5O3S — CID 23302602

IUPACN-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide
SMILESN#Cc1ccc(Cc2nc3c(NS(=O)(=O)c4ccccc4)cccc3n2CCN2CCOCC2)cc1
InChIInChI=1S/C27H27N5O3S/c28-20-22-11-9-21(10-12-22)19-26-29-27-24(30-36(33,34)23-5-2-1-3-6-23)7-4-8-25(27)32(26)14-13-31-15-17-35-18-16-31/h1-12,30H,13-19H2
InChIKeyDEEPIQJKLQLALZ-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.63
Rot. Bonds8

About N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide

N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide (PubChem CID 23302602) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide
PubChem CID23302602
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC NameN-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide
SMILESN#Cc1ccc(Cc2nc3c(NS(=O)(=O)c4ccccc4)cccc3n2CCN2CCOCC2)cc1
InChIInChI=1S/C27H27N5O3S/c28-20-22-11-9-21(10-12-22)19-26-29-27-24(30-36(33,34)23-5-2-1-3-6-23)7-4-8-25(27)32(26)14-13-31-15-17-35-18-16-31/h1-12,30H,13-19H2
InChIKeyDEEPIQJKLQLALZ-UHFFFAOYSA-N
XLogP3.63
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-4-yl]benzenesulfonamide
CID 23302315
N-[2-[(4-cyanophenyl)methyl]-4-oxoquinazolin-3-yl]benzenesulfonamide
CID 21250452
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
N-[3-(3-morpholin-4-ylpropylamino)quinoxalin-2-yl]benzenesulfonamide
CID 6471959
4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 28672523
4-cyano-N-(2-methylquinolin-8-yl)benzenesulfonamide
CID 151982031
4-cyano-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 2814037
2-methyl-1-(2-morpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 115542771
N-(2-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 167792664
4-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]morpholine
CID 60788983
N-[5-(2-morpholin-4-ylethylamino)-2-pyridinyl]benzenesulfonamide
CID 113025678
4-cyano-N-[2-(4-pyridin-4-ylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 54554515

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide?
The IUPAC name of N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide (CID 23302602) is N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide is N#Cc1ccc(Cc2nc3c(NS(=O)(=O)c4ccccc4)cccc3n2CCN2CCOCC2)cc1.
What is the InChIKey of N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide?
The InChIKey is DEEPIQJKLQLALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c28-20-22-11-9-21(10-12-22)19-26-29-27-24(30-36(33,34)23-5-2-1-3-6-23)7-4-8-25(27)32(26)14-13-31-15-17-35-18-16-31/h1-12,30H,13-19H2.
What are the key properties of N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide?
N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanophenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 23302602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).