1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid

C14H16N2O4S2 — CID 70470525

IUPAC1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid
SMILESNS(=O)(=O)c1nc2cc(C3(C(=O)O)CCCCC3)ccc2s1
InChIInChI=1S/C14H16N2O4S2/c15-22(19,20)13-16-10-8-9(4-5-11(10)21-13)14(12(17)18)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,18)(H2,15,19,20)
InChIKeyDNEHFKJGOBQOEN-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.23
Rot. Bonds3

About 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid

1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 70470525) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid
PubChem CID70470525
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid
SMILESNS(=O)(=O)c1nc2cc(C3(C(=O)O)CCCCC3)ccc2s1
InChIInChI=1S/C14H16N2O4S2/c15-22(19,20)13-16-10-8-9(4-5-11(10)21-13)14(12(17)18)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,18)(H2,15,19,20)
InChIKeyDNEHFKJGOBQOEN-UHFFFAOYSA-N
XLogP2.23
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid (CID 70470525) is 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid is NS(=O)(=O)c1nc2cc(C3(C(=O)O)CCCCC3)ccc2s1.
What is the InChIKey of 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is DNEHFKJGOBQOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c15-22(19,20)13-16-10-8-9(4-5-11(10)21-13)14(12(17)18)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,18)(H2,15,19,20).
What are the key properties of 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid?
1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 340.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70470525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).