2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C20H20N2O5S — CID 55851724

IUPAC2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCOCc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-27-12-14-4-2-13(3-5-14)11-21-19(23)15-6-9-17-18(10-15)28(25,26)22(20(17)24)16-7-8-16/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,21,23)
InChIKeyFIDGFWMTCHPWBN-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.07
Rot. Bonds6

About 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 55851724) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID55851724
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCOCc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)cc1
InChIInChI=1S/C20H20N2O5S/c1-27-12-14-4-2-13(3-5-14)11-21-19(23)15-6-9-17-18(10-15)28(25,26)22(20(17)24)16-7-8-16/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,21,23)
InChIKeyFIDGFWMTCHPWBN-UHFFFAOYSA-N
XLogP2.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60516404
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55822652
2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55852443
2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55822289
N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524885
2-cyclopropyl-1,1,3-trioxo-N-[4-(propan-2-ylsulfamoyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 55965494
2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55966924
4-(methoxymethyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35613985
N-ethyl-4-[[[4-(methoxymethyl)benzoyl]amino]methyl]benzamide
CID 86990014
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55967036
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55845832
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 55865780

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 55851724) is 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is COCc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)cc1.
What is the InChIKey of 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is FIDGFWMTCHPWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-27-12-14-4-2-13(3-5-14)11-21-19(23)15-6-9-17-18(10-15)28(25,26)22(20(17)24)16-7-8-16/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,21,23).
What are the key properties of 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55851724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).