methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate

C29H25N3O4S — CID 58653660

IUPACmethyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(-c2ccccc2)cc1)n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C29H25N3O4S/c1-36-29(33)19-28(23-14-12-22(13-15-23)21-8-4-2-5-9-21)32-20-30-26-18-24(16-17-27(26)32)31-37(34,35)25-10-6-3-7-11-25/h2-18,20,28,31H,19H2,1H3
InChIKeyNDEODWNDHPPIOZ-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.66
Rot. Bonds8

About methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate

methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate (PubChem CID 58653660) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate
PubChem CID58653660
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Namemethyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(-c2ccccc2)cc1)n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C29H25N3O4S/c1-36-29(33)19-28(23-14-12-22(13-15-23)21-8-4-2-5-9-21)32-20-30-26-18-24(16-17-27(26)32)31-37(34,35)25-10-6-3-7-11-25/h2-18,20,28,31H,19H2,1H3
InChIKeyNDEODWNDHPPIOZ-UHFFFAOYSA-N
XLogP5.66
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11626589
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11668964
3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11532253
3-(5-aminobenzimidazol-1-yl)-3-(4-phenylphenyl)propanoic acid
CID 58653701
3-[5-[[2-(4-methoxyphenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353897
3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353581
N-(1-benzylbenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 1373136
3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11604030
2-phenyl-N-(1-propan-2-ylbenzimidazol-5-yl)ethanesulfonamide
CID 110779166
N-(1-propan-2-ylbenzimidazol-5-yl)methanesulfonamide
CID 110779145
N-[1-(2-phenylethynyl)benzimidazol-5-yl]benzenesulfonamide
CID 142781227
N-[(1-propan-2-ylbenzimidazol-5-yl)methyl]benzenesulfonamide
CID 110785932

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate (CID 58653660) is methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate is COC(=O)CC(c1ccc(-c2ccccc2)cc1)n1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate?
The InChIKey is NDEODWNDHPPIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-36-29(33)19-28(23-14-12-22(13-15-23)21-8-4-2-5-9-21)32-20-30-26-18-24(16-17-27(26)32)31-37(34,35)25-10-6-3-7-11-25/h2-18,20,28,31H,19H2,1H3.
What are the key properties of methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate?
methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate has a molecular weight of 511.60 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 58653660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).