4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide

C35H38FN5O5S — CID 18732358

IUPAC4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccccc1F)C1CCC(Cc2nc3ccc(NS(=O)(=O)CCCCCN4C(=O)c5ccccc5C4=O)cc3[nH]2)CC1
InChIInChI=1S/C35H38FN5O5S/c36-29-11-5-2-8-25(29)22-37-33(42)24-14-12-23(13-15-24)20-32-38-30-17-16-26(21-31(30)39-32)40-47(45,46)19-7-1-6-18-41-34(43)27-9-3-4-10-28(27)35(41)44/h2-5,8-11,16-17,21,23-24,40H,1,6-7,12-15,18-20,22H2,(H,37,42)(H,38,39)
InChIKeyMALVFTUCWMAATD-UHFFFAOYSA-N
MW659.78 g/mol
LogP5.58
Rot. Bonds13

About 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide

4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 18732358) has the molecular formula C35H38FN5O5S and a molecular weight of 659.78 g/mol. Its IUPAC name is 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide
PubChem CID18732358
Molecular FormulaC35H38FN5O5S
Molecular Weight659.78 g/mol
Exact Mass659.26
IUPAC Name4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccccc1F)C1CCC(Cc2nc3ccc(NS(=O)(=O)CCCCCN4C(=O)c5ccccc5C4=O)cc3[nH]2)CC1
InChIInChI=1S/C35H38FN5O5S/c36-29-11-5-2-8-25(29)22-37-33(42)24-14-12-23(13-15-24)20-32-38-30-17-16-26(21-31(30)39-32)40-47(45,46)19-7-1-6-18-41-34(43)27-9-3-4-10-28(27)35(41)44/h2-5,8-11,16-17,21,23-24,40H,1,6-7,12-15,18-20,22H2,(H,37,42)(H,38,39)
InChIKeyMALVFTUCWMAATD-UHFFFAOYSA-N
XLogP5.58
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoro-2-phenylacetamide
CID 23646423
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide
CID 23646425
Pomalidomide-C5-Dovitinib
CID 162679262
2-(2-phenyl-3H-benzimidazol-5-yl)-3H-isoindol-1-one
CID 165414972
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-methylpropanamide
CID 23646424
N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 651279
4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164611990
4-[[5-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164624377
2-[2-[1-(Benzenesulfonyl)benzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 11846350
2-[2-[5,6-Difluoro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 11846353
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 41927242
N-[2-cyclohexyl-6-(diethylamino)-1H-benzimidazol-5-yl]-4-propyl-benzamide
CID 71738391

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide (CID 18732358) is 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide is O=C(NCc1ccccc1F)C1CCC(Cc2nc3ccc(NS(=O)(=O)CCCCCN4C(=O)c5ccccc5C4=O)cc3[nH]2)CC1.
What is the InChIKey of 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is MALVFTUCWMAATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN5O5S/c36-29-11-5-2-8-25(29)22-37-33(42)24-14-12-23(13-15-24)20-32-38-30-17-16-26(21-31(30)39-32)40-47(45,46)19-7-1-6-18-41-34(43)27-9-3-4-10-28(27)35(41)44/h2-5,8-11,16-17,21,23-24,40H,1,6-7,12-15,18-20,22H2,(H,37,42)(H,38,39).
What are the key properties of 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide?
4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 659.78 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(2-fluorophenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 18732358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).