N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide

C29H33N5O2S — CID 22621836

IUPACN-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide
SMILESCCN(CC)CCN(c1ccc2c(c1)nc(CCc1ccc(C#N)cc1)n2C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33N5O2S/c1-4-33(5-2)19-20-34(37(35,36)26-9-7-6-8-10-26)25-16-17-28-27(21-25)31-29(32(28)3)18-15-23-11-13-24(22-30)14-12-23/h6-14,16-17,21H,4-5,15,18-20H2,1-3H3
InChIKeyLNGDYWPUXPUSID-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.77
Rot. Bonds11

About N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide

N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide (PubChem CID 22621836) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide
PubChem CID22621836
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC NameN-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide
SMILESCCN(CC)CCN(c1ccc2c(c1)nc(CCc1ccc(C#N)cc1)n2C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33N5O2S/c1-4-33(5-2)19-20-34(37(35,36)26-9-7-6-8-10-26)25-16-17-28-27(21-25)31-29(32(28)3)18-15-23-11-13-24(22-30)14-12-23/h6-14,16-17,21H,4-5,15,18-20H2,1-3H3
InChIKeyLNGDYWPUXPUSID-UHFFFAOYSA-N
XLogP4.77
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide (CID 22621836) is N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide is CCN(CC)CCN(c1ccc2c(c1)nc(CCc1ccc(C#N)cc1)n2C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide?
The InChIKey is LNGDYWPUXPUSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-4-33(5-2)19-20-34(37(35,36)26-9-7-6-8-10-26)25-16-17-28-27(21-25)31-29(32(28)3)18-15-23-11-13-24(22-30)14-12-23/h6-14,16-17,21H,4-5,15,18-20H2,1-3H3.
What are the key properties of N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide?
N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide has a molecular weight of 515.68 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 22621836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).