3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

C17H14ClF3N2O5S — CID 55896287

IUPAC3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C17H14ClF3N2O5S/c18-12-7-14-15(28-5-4-27-14)8-13(12)23-29(25,26)11-3-1-2-10(6-11)16(24)22-9-17(19,20)21/h1-3,6-8,23H,4-5,9H2,(H,22,24)
InChIKeyJXVCNRMFYXAVRD-UHFFFAOYSA-N
MW450.82 g/mol
LogP3.20
Rot. Bonds5

About 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55896287) has the molecular formula C17H14ClF3N2O5S and a molecular weight of 450.82 g/mol. Its IUPAC name is 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55896287
Molecular FormulaC17H14ClF3N2O5S
Molecular Weight450.82 g/mol
Exact Mass450.03
IUPAC Name3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1cccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C17H14ClF3N2O5S/c18-12-7-14-15(28-5-4-27-14)8-13(12)23-29(25,26)11-3-1-2-10(6-11)16(24)22-9-17(19,20)21/h1-3,6-8,23H,4-5,9H2,(H,22,24)
InChIKeyJXVCNRMFYXAVRD-UHFFFAOYSA-N
XLogP3.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.82
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-bromophenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60532880
3-[(2,5-dimethoxyphenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55878516
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
3-[(5-bromo-2-methoxyphenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60533253
3-[[(3R)-oxolan-3-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 99819133
3-[(2-amino-2-cyclopropylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 120582622
3-[(2-methoxy-3-pyridinyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55901843
N-prop-2-enyl-2-[[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide
CID 55879588
3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55896243
3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18717059
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzamide
CID 52699404

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 55896287) is 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1cccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)c1.
What is the InChIKey of 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is JXVCNRMFYXAVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O5S/c18-12-7-14-15(28-5-4-27-14)8-13(12)23-29(25,26)11-3-1-2-10(6-11)16(24)22-9-17(19,20)21/h1-3,6-8,23H,4-5,9H2,(H,22,24).
What are the key properties of 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 450.82 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55896287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).