2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid

C20H17N3O4S — CID 58101843

IUPAC2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCN(Cc1nc2c(C(=O)O)cccc2[nH]1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H17N3O4S/c1-23(12-18-21-16-10-5-9-15(20(24)25)19(16)22-18)28(26,27)17-11-4-7-13-6-2-3-8-14(13)17/h2-11H,12H2,1H3,(H,21,22)(H,24,25)
InChIKeyDKPGLRPUJQNKAG-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.23
Rot. Bonds5

About 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid

2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 58101843) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID58101843
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
SMILESCN(Cc1nc2c(C(=O)O)cccc2[nH]1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H17N3O4S/c1-23(12-18-21-16-10-5-9-15(20(24)25)19(16)22-18)28(26,27)17-11-4-7-13-6-2-3-8-14(13)17/h2-11H,12H2,1H3,(H,21,22)(H,24,25)
InChIKeyDKPGLRPUJQNKAG-UHFFFAOYSA-N
XLogP3.23
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid (CID 58101843) is 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid is CN(Cc1nc2c(C(=O)O)cccc2[nH]1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is DKPGLRPUJQNKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-23(12-18-21-16-10-5-9-15(20(24)25)19(16)22-18)28(26,27)17-11-4-7-13-6-2-3-8-14(13)17/h2-11H,12H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid?
2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 395.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58101843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).