N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C16H20N2O4S — CID 936708

IUPACN-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCCCC1
InChIInChI=1S/C16H20N2O4S/c19-15(17-12-7-3-1-2-4-8-12)11-18-16(20)13-9-5-6-10-14(13)23(18,21)22/h5-6,9-10,12H,1-4,7-8,11H2,(H,17,19)
InChIKeyQFSJBZVLDWFWRM-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.67
Rot. Bonds3

About N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 936708) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID936708
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCCCC1
InChIInChI=1S/C16H20N2O4S/c19-15(17-12-7-3-1-2-4-8-12)11-18-16(20)13-9-5-6-10-14(13)23(18,21)22/h5-6,9-10,12H,1-4,7-8,11H2,(H,17,19)
InChIKeyQFSJBZVLDWFWRM-UHFFFAOYSA-N
XLogP1.67
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 936708) is N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is QFSJBZVLDWFWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-15(17-12-7-3-1-2-4-8-12)11-18-16(20)13-9-5-6-10-14(13)23(18,21)22/h5-6,9-10,12H,1-4,7-8,11H2,(H,17,19).
What are the key properties of N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 336.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 936708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).