N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide

C29H37N5O2S — CID 22621828

IUPACN-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide
SMILESCCN(CC)CCCN(c1ccc2c(c1)nc(CCc1ccc(N)cc1)n2C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H37N5O2S/c1-4-33(5-2)20-9-21-34(37(35,36)26-10-7-6-8-11-26)25-17-18-28-27(22-25)31-29(32(28)3)19-14-23-12-15-24(30)16-13-23/h6-8,10-13,15-18,22H,4-5,9,14,19-21,30H2,1-3H3
InChIKeyKUULNHJLYIFVQX-UHFFFAOYSA-N
MW519.72 g/mol
LogP4.87
Rot. Bonds12

About N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide

N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide (PubChem CID 22621828) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide
PubChem CID22621828
Molecular FormulaC29H37N5O2S
Molecular Weight519.72 g/mol
Exact Mass519.27
IUPAC NameN-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide
SMILESCCN(CC)CCCN(c1ccc2c(c1)nc(CCc1ccc(N)cc1)n2C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H37N5O2S/c1-4-33(5-2)20-9-21-34(37(35,36)26-10-7-6-8-11-26)25-17-18-28-27(22-25)31-29(32(28)3)19-14-23-12-15-24(30)16-13-23/h6-8,10-13,15-18,22H,4-5,9,14,19-21,30H2,1-3H3
InChIKeyKUULNHJLYIFVQX-UHFFFAOYSA-N
XLogP4.87
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.72
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 22621836
methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate
CID 173270194
4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 18473753
4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 18473762
4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride
CID 18473755
4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 22621820
ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
CID 54504423
ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride
CID 139905745
2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide
CID 25151978
N-[amino-[4-[2-[5-[2-(dimethylamino)ethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]phenyl]methylidene]benzamide
CID 22087125
4-[3-(diethylamino)propyl]aniline
CID 10608385
4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 70162588

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide?
The IUPAC name of N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide (CID 22621828) is N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide is CCN(CC)CCCN(c1ccc2c(c1)nc(CCc1ccc(N)cc1)n2C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide?
The InChIKey is KUULNHJLYIFVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-4-33(5-2)20-9-21-34(37(35,36)26-10-7-6-8-11-26)25-17-18-28-27(22-25)31-29(32(28)3)19-14-23-12-15-24(30)16-13-23/h6-8,10-13,15-18,22H,4-5,9,14,19-21,30H2,1-3H3.
What are the key properties of N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide?
N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide has a molecular weight of 519.72 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 22621828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).