N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide

C20H20FNO5S — CID 97001078

IUPACN-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)c1
InChIInChI=1S/C20H20FNO5S/c1-28(24,25)14-5-6-16(21)15(11-14)20(23)22-19(12-2-3-12)13-4-7-17-18(10-13)27-9-8-26-17/h4-7,10-12,19H,2-3,8-9H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeySBTKSVWGYAWGIM-LJQANCHMSA-N
MW405.45 g/mol
LogP2.88
Rot. Bonds5

About N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide

N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide (PubChem CID 97001078) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide
PubChem CID97001078
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC NameN-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)c1
InChIInChI=1S/C20H20FNO5S/c1-28(24,25)14-5-6-16(21)15(11-14)20(23)22-19(12-2-3-12)13-4-7-17-18(10-13)27-9-8-26-17/h4-7,10-12,19H,2-3,8-9H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeySBTKSVWGYAWGIM-LJQANCHMSA-N
XLogP2.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
CID 97141168
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
2-chloro-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-nitrobenzamide
CID 60549081
3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 136544379
(2R)-N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 40812088
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
CID 55921711
1-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(3-fluorophenyl)urea
CID 94652322
4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 96567639
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
CID 55921180

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide?
The IUPAC name of N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide (CID 97001078) is N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide?
The canonical SMILES for N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)c1.
What is the InChIKey of N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide?
The InChIKey is SBTKSVWGYAWGIM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-28(24,25)14-5-6-16(21)15(11-14)20(23)22-19(12-2-3-12)13-4-7-17-18(10-13)27-9-8-26-17/h4-7,10-12,19H,2-3,8-9H2,1H3,(H,22,23)/t19-/m1/s1.
What are the key properties of N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide?
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide has a molecular weight of 405.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-fluoro-5-methylsulfonylbenzamide is sourced from PubChem (CID 97001078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).