4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide

C37H44N6O2S — CID 70159096

IUPAC4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4ccccc4CCN(CC)CC)ccc3n2CCCc2ccccc2)cc1
InChIInChI=1S/C37H44N6O2S/c1-3-42(4-2)26-24-30-14-8-9-15-35(30)46(44,45)41-32-21-22-34-33(27-32)40-36(23-18-29-16-19-31(20-17-29)37(38)39)43(34)25-10-13-28-11-6-5-7-12-28/h5-9,11-12,14-17,19-22,27,41H,3-4,10,13,18,23-26H2,1-2H3,(H3,38,39)
InChIKeyZWAGMCDWRPYIFR-UHFFFAOYSA-N
MW636.87 g/mol
LogP6.42
Rot. Bonds16

About 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide

4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide (PubChem CID 70159096) has the molecular formula C37H44N6O2S and a molecular weight of 636.87 g/mol. Its IUPAC name is 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
PubChem CID70159096
Molecular FormulaC37H44N6O2S
Molecular Weight636.87 g/mol
Exact Mass636.32
IUPAC Name4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4ccccc4CCN(CC)CC)ccc3n2CCCc2ccccc2)cc1
InChIInChI=1S/C37H44N6O2S/c1-3-42(4-2)26-24-30-14-8-9-15-35(30)46(44,45)41-32-21-22-34-33(27-32)40-36(23-18-29-16-19-31(20-17-29)37(38)39)43(34)25-10-13-28-11-6-5-7-12-28/h5-9,11-12,14-17,19-22,27,41H,3-4,10,13,18,23-26H2,1-2H3,(H3,38,39)
InChIKeyZWAGMCDWRPYIFR-UHFFFAOYSA-N
XLogP6.42
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[[2-[2-[(4-carbamimidoylphenyl)methyl]-5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]benzimidazol-1-yl]acetyl]amino]acetic acid
CID 70255548
N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide
CID 91451264
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide
CID 91394508
4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 18473753
N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide
CID 90910329
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 21250266
4-[[1-methyl-5-(naphthalen-2-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 11113432
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
CID 70031915
4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 18473762
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide
CID 18674294
N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
CID 18674347
4-[2-[5-[[4-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]naphthalen-2-yl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 139946120

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide (CID 70159096) is 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(NS(=O)(=O)c4ccccc4CCN(CC)CC)ccc3n2CCCc2ccccc2)cc1.
What is the InChIKey of 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?
The InChIKey is ZWAGMCDWRPYIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O2S/c1-3-42(4-2)26-24-30-14-8-9-15-35(30)46(44,45)41-32-21-22-34-33(27-32)40-36(23-18-29-16-19-31(20-17-29)37(38)39)43(34)25-10-13-28-11-6-5-7-12-28/h5-9,11-12,14-17,19-22,27,41H,3-4,10,13,18,23-26H2,1-2H3,(H3,38,39).
What are the key properties of 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide?
4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide has a molecular weight of 636.87 g/mol, XLogP of 6.42, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[[2-[2-(diethylamino)ethyl]phenyl]sulfonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 70159096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).