N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C19H24N2O4S — CID 98786378

IUPACN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NCC[C@@H]3C[C@H]4CC[C@H]3C4)cc2S1(=O)=O
InChIInChI=1S/C19H24N2O4S/c1-2-21-19(23)16-6-5-15(11-17(16)26(21,24)25)18(22)20-8-7-14-10-12-3-4-13(14)9-12/h5-6,11-14H,2-4,7-10H2,1H3,(H,20,22)/t12-,13-,14+/m0/s1
InChIKeyYHOQFOASNBQIKZ-MELADBBJSA-N
MW376.48 g/mol
LogP2.41
Rot. Bonds5

About N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 98786378) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID98786378
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC NameN-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NCC[C@@H]3C[C@H]4CC[C@H]3C4)cc2S1(=O)=O
InChIInChI=1S/C19H24N2O4S/c1-2-21-19(23)16-6-5-15(11-17(16)26(21,24)25)18(22)20-8-7-14-10-12-3-4-13(14)9-12/h5-6,11-14H,2-4,7-10H2,1H3,(H,20,22)/t12-,13-,14+/m0/s1
InChIKeyYHOQFOASNBQIKZ-MELADBBJSA-N
XLogP2.41
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 98786378) is N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is CCN1C(=O)c2ccc(C(=O)NCC[C@@H]3C[C@H]4CC[C@H]3C4)cc2S1(=O)=O.
What is the InChIKey of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is YHOQFOASNBQIKZ-MELADBBJSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-2-21-19(23)16-6-5-15(11-17(16)26(21,24)25)18(22)20-8-7-14-10-12-3-4-13(14)9-12/h5-6,11-14H,2-4,7-10H2,1H3,(H,20,22)/t12-,13-,14+/m0/s1.
What are the key properties of N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 98786378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).