4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide

C33H44N6O2S — CID 18473762

IUPAC4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc3n2C)cc1
InChIInChI=1S/C33H44N6O2S/c1-7-38(8-2)21-22-39(42(40,41)28-17-14-26(15-18-28)33(3,4)5)27-16-19-30-29(23-27)36-31(37(30)6)20-11-24-9-12-25(13-10-24)32(34)35/h9-10,12-19,23H,7-8,11,20-22H2,1-6H3,(H3,34,35)
InChIKeyJSRGSNPYYNXZDV-UHFFFAOYSA-N
MW588.82 g/mol
LogP5.48
Rot. Bonds12

About 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide

4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (PubChem CID 18473762) has the molecular formula C33H44N6O2S and a molecular weight of 588.82 g/mol. Its IUPAC name is 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
PubChem CID18473762
Molecular FormulaC33H44N6O2S
Molecular Weight588.82 g/mol
Exact Mass588.32
IUPAC Name4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc3n2C)cc1
InChIInChI=1S/C33H44N6O2S/c1-7-38(8-2)21-22-39(42(40,41)28-17-14-26(15-18-28)33(3,4)5)27-16-19-30-29(23-27)36-31(37(30)6)20-11-24-9-12-25(13-10-24)32(34)35/h9-10,12-19,23H,7-8,11,20-22H2,1-6H3,(H3,34,35)
InChIKeyJSRGSNPYYNXZDV-UHFFFAOYSA-N
XLogP5.48
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 55.48
H-Bond Donors ≤ 52
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

4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride
CID 18473755
4-[2-[5-[2-(diethylamino)ethyl-[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 18473753
methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate
CID 173270194
N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 22621828
N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 22621836
4-[2-[5-[benzenesulfonyl-[(1-benzylpyrrolidin-3-yl)methyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 22621820
ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride
CID 139905745
4-[2-[5-[[5-amino-3-(2-aminoethyl)-2-ethylnaphthalen-1-yl]sulfonyl-ethylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 70162588
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 18674310
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide (CID 18473762) is 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(CCN(CC)CC)S(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc3n2C)cc1.
What is the InChIKey of 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?
The InChIKey is JSRGSNPYYNXZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O2S/c1-7-38(8-2)21-22-39(42(40,41)28-17-14-26(15-18-28)33(3,4)5)27-16-19-30-29(23-27)36-31(37(30)6)20-11-24-9-12-25(13-10-24)32(34)35/h9-10,12-19,23H,7-8,11,20-22H2,1-6H3,(H3,34,35).
What are the key properties of 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide?
4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide has a molecular weight of 588.82 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(4-tert-butylphenyl)sulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 18473762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).