N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C16H18N2O4S — CID 23328189

IUPACN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H18N2O4S/c19-15(17-13-8-10-5-6-11(13)7-10)9-18-16(20)12-3-1-2-4-14(12)23(18,21)22/h1-4,10-11,13H,5-9H2,(H,17,19)/t10-,11+,13+/m1/s1
InChIKeyBCBJZCOPAMTHRP-MDZLAQPJSA-N
MW334.40 g/mol
LogP1.14
Rot. Bonds3

About N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 23328189) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID23328189
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H18N2O4S/c19-15(17-13-8-10-5-6-11(13)7-10)9-18-16(20)12-3-1-2-4-14(12)23(18,21)22/h1-4,10-11,13H,5-9H2,(H,17,19)/t10-,11+,13+/m1/s1
InChIKeyBCBJZCOPAMTHRP-MDZLAQPJSA-N
XLogP1.14
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 23328189) is N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is BCBJZCOPAMTHRP-MDZLAQPJSA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-15(17-13-8-10-5-6-11(13)7-10)9-18-16(20)12-3-1-2-4-14(12)23(18,21)22/h1-4,10-11,13H,5-9H2,(H,17,19)/t10-,11+,13+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 334.40 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 23328189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).