methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate

C18H19N3O5S — CID 27242310

IUPACmethyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C18H19N3O5S/c1-20-14-10-9-13(11-15(14)21(2)18(20)23)27(24,25)19-16(17(22)26-3)12-7-5-4-6-8-12/h4-11,16,19H,1-3H3/t16-/m0/s1
InChIKeyQQQYJAPUUIJMHX-INIZCTEOSA-N
MW389.43 g/mol
LogP1.07
Rot. Bonds5

About methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate

methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate (PubChem CID 27242310) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate
PubChem CID27242310
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Namemethyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C18H19N3O5S/c1-20-14-10-9-13(11-15(14)21(2)18(20)23)27(24,25)19-16(17(22)26-3)12-7-5-4-6-8-12/h4-11,16,19H,1-3H3/t16-/m0/s1
InChIKeyQQQYJAPUUIJMHX-INIZCTEOSA-N
XLogP1.07
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate
CID 27242314
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3721813
methyl 2-[(4-iodophenyl)sulfonylamino]-2-phenylacetate
CID 3676370
methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylacetate
CID 62116326
(2S)-2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
CID 92665671
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-2-phenyl-N-(2-phenylethyl)acetamide
CID 20865889
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 20865885
(2R)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-N-ethylpropanamide
CID 94380917
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-N-[(1R)-1-phenylethyl]acetamide
CID 94078264
methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate
CID 42556613
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate (CID 27242310) is methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate is COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate?
The InChIKey is QQQYJAPUUIJMHX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-20-14-10-9-13(11-15(14)21(2)18(20)23)27(24,25)19-16(17(22)26-3)12-7-5-4-6-8-12/h4-11,16,19H,1-3H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate?
methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate has a molecular weight of 389.43 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]-2-phenylacetate is sourced from PubChem (CID 27242310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).