methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

C27H29N3O5S — CID 68712909

IUPACmethyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(OC(C)c3nc4ccccc4[nH]3)cc2)cc1)C(C)C
InChIInChI=1S/C27H29N3O5S/c1-17(2)25(27(31)34-4)30-36(32,33)22-15-11-20(12-16-22)19-9-13-21(14-10-19)35-18(3)26-28-23-7-5-6-8-24(23)29-26/h5-18,25,30H,1-4H3,(H,28,29)
InChIKeyIAFXQZILDDNHAV-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.85
Rot. Bonds9

About methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 68712909) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID68712909
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Namemethyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(OC(C)c3nc4ccccc4[nH]3)cc2)cc1)C(C)C
InChIInChI=1S/C27H29N3O5S/c1-17(2)25(27(31)34-4)30-36(32,33)22-15-11-20(12-16-22)19-9-13-21(14-10-19)35-18(3)26-28-23-7-5-6-8-24(23)29-26/h5-18,25,30H,1-4H3,(H,28,29)
InChIKeyIAFXQZILDDNHAV-UHFFFAOYSA-N
XLogP4.85
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
4-[1-(1H-benzimidazol-2-yl)ethoxy]benzoic acid
CID 69478417
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16596277
tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
CID 67110179
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
(2R)-2-[[4-[4-(1,3-benzoxazol-2-yloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110806
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
ethyl 4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethylsulfamoyl]benzoate
CID 119037523

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (CID 68712909) is methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(OC(C)c3nc4ccccc4[nH]3)cc2)cc1)C(C)C.
What is the InChIKey of methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is IAFXQZILDDNHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-17(2)25(27(31)34-4)30-36(32,33)22-15-11-20(12-16-22)19-9-13-21(14-10-19)35-18(3)26-28-23-7-5-6-8-24(23)29-26/h5-18,25,30H,1-4H3,(H,28,29).
What are the key properties of methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 507.61 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[1-(1H-benzimidazol-2-yl)ethoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 68712909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).