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

C35H40FN5O5S — CID 142062751

IUPAC4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide
SMILESC=C/C=C(/F)C(=C)CNC(=O)C1CCC(Cc2nc3ccc(NS(=O)(=O)CCCCCN4C(=O)c5ccccc5C4=O)cc3[nH]2)CC1
InChIInChI=1S/C35H40FN5O5S/c1-3-9-29(36)23(2)22-37-33(42)25-14-12-24(13-15-25)20-32-38-30-17-16-26(21-31(30)39-32)40-47(45,46)19-8-4-7-18-41-34(43)27-10-5-6-11-28(27)35(41)44/h3,5-6,9-11,16-17,21,24-25,40H,1-2,4,7-8,12-15,18-20,22H2,(H,37,42)(H,38,39)/b29-9+
InChIKeyJATBSFRYKLKUEW-GESPGMLMSA-N
MW661.80 g/mol
LogP5.83
Rot. Bonds15

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

4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide (PubChem CID 142062751) has the molecular formula C35H40FN5O5S and a molecular weight of 661.80 g/mol. Its IUPAC name is 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide
PubChem CID142062751
Molecular FormulaC35H40FN5O5S
Molecular Weight661.80 g/mol
Exact Mass661.27
IUPAC Name4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide
SMILESC=C/C=C(/F)C(=C)CNC(=O)C1CCC(Cc2nc3ccc(NS(=O)(=O)CCCCCN4C(=O)c5ccccc5C4=O)cc3[nH]2)CC1
InChIInChI=1S/C35H40FN5O5S/c1-3-9-29(36)23(2)22-37-33(42)25-14-12-24(13-15-25)20-32-38-30-17-16-26(21-31(30)39-32)40-47(45,46)19-8-4-7-18-41-34(43)27-10-5-6-11-28(27)35(41)44/h3,5-6,9-11,16-17,21,24-25,40H,1-2,4,7-8,12-15,18-20,22H2,(H,37,42)(H,38,39)/b29-9+
InChIKeyJATBSFRYKLKUEW-GESPGMLMSA-N
XLogP5.83
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 55.83
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 11693218
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2,2-difluoropropanamide
CID 23646422
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
4-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-2-[4-(5-fluoro-1H-benzoimidazol-2-yl)-benzenesulfonyl]-butyric acid
CID 44411823
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$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]acetamide
CID 23646421
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$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
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 11671704
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]acetamide
CID 11720639
3-(6-fluoro-1H-benzimidazol-2-yl)-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 57399320

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide (CID 142062751) is 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide is C=C/C=C(/F)C(=C)CNC(=O)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-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide?
The InChIKey is JATBSFRYKLKUEW-GESPGMLMSA-N. The full InChI is InChI=1S/C35H40FN5O5S/c1-3-9-29(36)23(2)22-37-33(42)25-14-12-24(13-15-25)20-32-38-30-17-16-26(21-31(30)39-32)40-47(45,46)19-8-4-7-18-41-34(43)27-10-5-6-11-28(27)35(41)44/h3,5-6,9-11,16-17,21,24-25,40H,1-2,4,7-8,12-15,18-20,22H2,(H,37,42)(H,38,39)/b29-9+.
What are the key properties of 4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide?
4-[[6-[5-(1,3-dioxoisoindol-2-yl)pentylsulfonylamino]-1H-benzimidazol-2-yl]methyl]-N-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide has a molecular weight of 661.80 g/mol, XLogP of 5.83, 15 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-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142062751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).