(1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H21N3O3S2 — CID 98150599

IUPAC(1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(C)NS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C4)sc2c1
InChIInChI=1S/C18H21N3O3S2/c1-10(2)21-26(23,24)13-5-6-15-16(9-13)25-18(19-15)20-17(22)14-8-11-3-4-12(14)7-11/h3-6,9-12,14,21H,7-8H2,1-2H3,(H,19,20,22)/t11-,12-,14-/m0/s1
InChIKeyFBQAIXURJXJORP-OBJOEFQTSA-N
MW391.52 g/mol
LogP3.13
Rot. Bonds5

About (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98150599) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98150599
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name(1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(C)NS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C4)sc2c1
InChIInChI=1S/C18H21N3O3S2/c1-10(2)21-26(23,24)13-5-6-15-16(9-13)25-18(19-15)20-17(22)14-8-11-3-4-12(14)7-11/h3-6,9-12,14,21H,7-8H2,1-2H3,(H,19,20,22)/t11-,12-,14-/m0/s1
InChIKeyFBQAIXURJXJORP-OBJOEFQTSA-N
XLogP3.13
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98150599) is (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(C)NS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C4)sc2c1.
What is the InChIKey of (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is FBQAIXURJXJORP-OBJOEFQTSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-10(2)21-26(23,24)13-5-6-15-16(9-13)25-18(19-15)20-17(22)14-8-11-3-4-12(14)7-11/h3-6,9-12,14,21H,7-8H2,1-2H3,(H,19,20,22)/t11-,12-,14-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[6-(propan-2-ylsulfamoyl)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98150599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).