2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid

C13H17N3O5S — CID 70573533

IUPAC2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid
SMILESCC(=O)NC1N=C2C=C(C(=O)O)CC=C2N1S(=O)(=O)C(C)C
InChIInChI=1S/C13H17N3O5S/c1-7(2)22(20,21)16-11-5-4-9(12(18)19)6-10(11)15-13(16)14-8(3)17/h5-7,13H,4H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyADEKGUNVONNFFX-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.20
Rot. Bonds4

About 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid

2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid (PubChem CID 70573533) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid
PubChem CID70573533
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid
SMILESCC(=O)NC1N=C2C=C(C(=O)O)CC=C2N1S(=O)(=O)C(C)C
InChIInChI=1S/C13H17N3O5S/c1-7(2)22(20,21)16-11-5-4-9(12(18)19)6-10(11)15-13(16)14-8(3)17/h5-7,13H,4H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyADEKGUNVONNFFX-UHFFFAOYSA-N
XLogP0.20
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid (CID 70573533) is 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid is CC(=O)NC1N=C2C=C(C(=O)O)CC=C2N1S(=O)(=O)C(C)C.
What is the InChIKey of 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid?
The InChIKey is ADEKGUNVONNFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-7(2)22(20,21)16-11-5-4-9(12(18)19)6-10(11)15-13(16)14-8(3)17/h5-7,13H,4H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid?
2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-1-propan-2-ylsulfonyl-2,6-dihydrobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 70573533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).