4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid

C12H18N4O4S — CID 91176008

IUPAC4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid
SMILESCc1cccc(NS(=O)(=O)N2CCCN(C(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O4S/c1-10-4-2-5-11(13-10)14-21(19,20)16-7-3-6-15(8-9-16)12(17)18/h2,4-5H,3,6-9H2,1H3,(H,13,14)(H,17,18)
InChIKeyMWLGBYRAPBGDEJ-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.73
Rot. Bonds3

About 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid

4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid (PubChem CID 91176008) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid
PubChem CID91176008
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid
SMILESCc1cccc(NS(=O)(=O)N2CCCN(C(=O)O)CC2)n1
InChIInChI=1S/C12H18N4O4S/c1-10-4-2-5-11(13-10)14-21(19,20)16-7-3-6-15(8-9-16)12(17)18/h2,4-5H,3,6-9H2,1H3,(H,13,14)(H,17,18)
InChIKeyMWLGBYRAPBGDEJ-UHFFFAOYSA-N
XLogP0.73
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid (CID 91176008) is 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid is Cc1cccc(NS(=O)(=O)N2CCCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid?
The InChIKey is MWLGBYRAPBGDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-10-4-2-5-11(13-10)14-21(19,20)16-7-3-6-15(8-9-16)12(17)18/h2,4-5H,3,6-9H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid?
4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-pyridinyl)sulfamoyl]-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 91176008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).